(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide

C16H18N2OS — CID 958330

IUPAC(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H18N2OS/c1-13(20-12-14-6-3-2-4-7-14)16(19)18-11-15-8-5-9-17-10-15/h2-10,13H,11-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyKMHIUBSKQRYHMM-ZDUSSCGKSA-N
MW286.40 g/mol
LogP3.02
Rot. Bonds6

About (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide

(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 958330) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID958330
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H18N2OS/c1-13(20-12-14-6-3-2-4-7-14)16(19)18-11-15-8-5-9-17-10-15/h2-10,13H,11-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyKMHIUBSKQRYHMM-ZDUSSCGKSA-N
XLogP3.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
(2S)-2-benzylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 676358
2-(pyridin-3-ylmethylsulfanyl)propanoic acid
CID 24692190
2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide
CID 55849326
2-phenylmethoxy-N-(pyridin-3-ylmethyl)propanamide
CID 42959352
2-methyl-N-(pyridin-3-ylmethyl)-3-sulfanylpropanamide
CID 88670625
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide
CID 49336481
(2S)-2-hydroxy-4-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 169192519
(2S)-2-benzylsulfanyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]propanamide
CID 95300671
(2R)-2-benzylsulfanyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]propanamide
CID 95300672
2-benzylsulfanyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 47046949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide (CID 958330) is (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide is C[C@H](SCc1ccccc1)C(=O)NCc1cccnc1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is KMHIUBSKQRYHMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-13(20-12-14-6-3-2-4-7-14)16(19)18-11-15-8-5-9-17-10-15/h2-10,13H,11-12H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide?
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 286.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 958330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).