(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide

C14H17N3OS — CID 40529199

IUPAC(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nccn2C)cc1
InChIInChI=1S/C14H17N3OS/c1-10-4-6-12(7-5-10)16-13(18)11(2)19-14-15-8-9-17(14)3/h4-9,11H,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyRVTLENNBCLBUMB-NSHDSACASA-N
MW275.38 g/mol
LogP2.85
Rot. Bonds4

About (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide

(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide (PubChem CID 40529199) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
PubChem CID40529199
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nccn2C)cc1
InChIInChI=1S/C14H17N3OS/c1-10-4-6-12(7-5-10)16-13(18)11(2)19-14-15-8-9-17(14)3/h4-9,11H,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyRVTLENNBCLBUMB-NSHDSACASA-N
XLogP2.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 40608634
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 40608681
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40529308
(2S)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7870840
2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23830355
(2R)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529142
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
(2S)-N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529318
N-(5-amino-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 43187425
N-(4-chlorophenyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 18226408
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3138453

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide (CID 40529199) is (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@H](C)Sc2nccn2C)cc1.
What is the InChIKey of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
The InChIKey is RVTLENNBCLBUMB-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-4-6-12(7-5-10)16-13(18)11(2)19-14-15-8-9-17(14)3/h4-9,11H,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide has a molecular weight of 275.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 40529199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).