4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide

C14H16N4O2S — CID 40608634

IUPAC4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
SMILESC[C@H](Sc1nccn1C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N4O2S/c1-9(21-14-16-7-8-18(14)2)13(20)17-11-5-3-10(4-6-11)12(15)19/h3-9H,1-2H3,(H2,15,19)(H,17,20)/t9-/m0/s1
InChIKeyYSXPJAIMKNAHOB-VIFPVBQESA-N
MW304.38 g/mol
LogP1.64
Rot. Bonds5

About 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide

4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide (PubChem CID 40608634) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
PubChem CID40608634
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
SMILESC[C@H](Sc1nccn1C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N4O2S/c1-9(21-14-16-7-8-18(14)2)13(20)17-11-5-3-10(4-6-11)12(15)19/h3-9H,1-2H3,(H2,15,19)(H,17,20)/t9-/m0/s1
InChIKeyYSXPJAIMKNAHOB-VIFPVBQESA-N
XLogP1.64
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 40529199
4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide
CID 40809539
(2R)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529142
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 40608681
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40529308
(2S)-N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529318
2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23830355
4-[[(2R)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7352460
4-[[(2R)-2-pyridin-2-ylsulfanylpropanoyl]amino]benzamide
CID 8813442
4-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoylamino]benzamide
CID 46811640
N-(5-amino-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 43187425

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide (CID 40608634) is 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide is C[C@H](Sc1nccn1C)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide?
The InChIKey is YSXPJAIMKNAHOB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9(21-14-16-7-8-18(14)2)13(20)17-11-5-3-10(4-6-11)12(15)19/h3-9H,1-2H3,(H2,15,19)(H,17,20)/t9-/m0/s1.
What are the key properties of 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide?
4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide has a molecular weight of 304.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide is sourced from PubChem (CID 40608634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).