(3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide

C19H22N2OS — CID 99873472

IUPAC(3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide
SMILESCS[C@H]1CCN(C(=O)NC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C19H22N2OS/c1-23-17-12-13-21(14-17)19(22)20-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyHFECCZDOXPUDJM-KRWDZBQOSA-N
MW326.47 g/mol
LogP3.92
Rot. Bonds4

About (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide

(3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide (PubChem CID 99873472) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide
PubChem CID99873472
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name(3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide
SMILESCS[C@H]1CCN(C(=O)NC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C19H22N2OS/c1-23-17-12-13-21(14-17)19(22)20-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyHFECCZDOXPUDJM-KRWDZBQOSA-N
XLogP3.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboxamide
CID 52641321
1-[(1S)-1-phenylethyl]-3-(3-phenylpropyl)urea
CID 94519439
1-[(1S)-1-phenylpropyl]-3-(3-phenylpropyl)urea
CID 127044926
4,5-Diphenyl-2-imidazolidinone
CID 271075
1,3-Bis(alpha-methylbenzyl)urea
CID 3291438
Trimethyl-[2-(2-oxo-4,4-diphenyl-imidazolidin-1-yl)-ethyl]-ammonium
CID 16125535
1-Biphenyl-2-ylmethyl-3,3-dimethyl-1-(S)-pyrrolidin-3-yl-urea
CID 44578375
N-benzyl-N'-isopropyl-N-(2-thienylmethyl)urea
CID 2726750
(2R)-2-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboxamide
CID 52641320
1-[(1R)-1-phenylethyl]-3-(3-phenylpropyl)urea
CID 94519440
1-[(1R)-1-phenylpropyl]-3-(3-phenylpropyl)urea
CID 127044927
2-Imidazolidinone, 5-phenyl-1-(phenylmethyl)-
CID 53050

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide (CID 99873472) is (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide is CS[C@H]1CCN(C(=O)NC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide?
The InChIKey is HFECCZDOXPUDJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-23-17-12-13-21(14-17)19(22)20-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide?
(3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide has a molecular weight of 326.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzhydryl-3-methylsulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 99873472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).