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101472-20-2 | Propanamide, N-[1-[2-(4-isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl]-N-phenyl-, (3S-cis)- (9CI)
CAS No: 101472-20-2 Catalog No: AG0004K1 MDL No:
Product Description
Catalog Number:
AG0004K1
Chemical Name:
Propanamide, N-[1-[2-(4-isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl]-N-phenyl-, (3S-cis)- (9CI)
CAS Number:
101472-20-2
Molecular Formula:
C24H29N3OS
Molecular Weight:
407.5716
IUPAC Name:
N-[(3S,4R)-1-[2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
InChI:
InChI=1S/C24H29N3OS/c1-3-24(28)27(22-7-5-4-6-8-22)23-14-16-26(17-19(23)2)15-13-20-9-11-21(12-10-20)25-18-29/h4-12,19,23H,3,13-17H2,1-2H3/t19-,23+/m0/s1
InChI Key:
ZQESQBVNDBLWAM-WMZHIEFXSA-N
SMILES:
S=C=Nc1ccc(cc1)CCN1CC[C@H]([C@H](C1)C)N(c1ccccc1)C(=O)CC
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
407.203g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
407.576g/mol
Monoisotopic Mass:
407.203g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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