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

C13H14N4O2S — CID 18073833

IUPAC4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H14N4O2S/c1-17-7-6-15-13(17)20-8-11(18)16-10-4-2-9(3-5-10)12(14)19/h2-7H,8H2,1H3,(H2,14,19)(H,16,18)
InChIKeyJTPDSZPWQIYSKG-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.25
Rot. Bonds5

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

4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 18073833) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID18073833
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H14N4O2S/c1-17-7-6-15-13(17)20-8-11(18)16-10-4-2-9(3-5-10)12(14)19/h2-7H,8H2,1H3,(H2,14,19)(H,16,18)
InChIKeyJTPDSZPWQIYSKG-UHFFFAOYSA-N
XLogP1.25
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 670611
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
N-(3-hydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 581967
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 40608634
N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid
CID 18774664
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 24648848
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 2945851
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3370830

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 18073833) is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is Cn1ccnc1SCC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is JTPDSZPWQIYSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-17-7-6-15-13(17)20-8-11(18)16-10-4-2-9(3-5-10)12(14)19/h2-7H,8H2,1H3,(H2,14,19)(H,16,18).
What are the key properties of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 290.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 18073833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).