(2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide

C18H22N2O2S — CID 95252902

IUPAC(2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCOc1cccc(S[C@H](C(=O)NCc2cccnc2)C(C)C)c1
InChIInChI=1S/C18H22N2O2S/c1-13(2)17(23-16-8-4-7-15(10-16)22-3)18(21)20-12-14-6-5-9-19-11-14/h4-11,13,17H,12H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyOCJVUWWEUZVRSX-KRWDZBQOSA-N
MW330.45 g/mol
LogP3.52
Rot. Bonds7

About (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide

(2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 95252902) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID95252902
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCOc1cccc(S[C@H](C(=O)NCc2cccnc2)C(C)C)c1
InChIInChI=1S/C18H22N2O2S/c1-13(2)17(23-16-8-4-7-15(10-16)22-3)18(21)20-12-14-6-5-9-19-11-14/h4-11,13,17H,12H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyOCJVUWWEUZVRSX-KRWDZBQOSA-N
XLogP3.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94799215
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
(2R)-2-(3-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 31882488
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94798488
2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 21366996
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51127867
(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52518088
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097965
(2R)-3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52510727
3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 47083681
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide (CID 95252902) is (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide is COc1cccc(S[C@H](C(=O)NCc2cccnc2)C(C)C)c1.
What is the InChIKey of (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is OCJVUWWEUZVRSX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13(2)17(23-16-8-4-7-15(10-16)22-3)18(21)20-12-14-6-5-9-19-11-14/h4-11,13,17H,12H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
(2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 330.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 95252902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).