N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide

C21H21N5O3S — CID 24620396

IUPACN-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
SMILESCNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c1
InChIInChI=1S/C21H21N5O3S/c1-22-19(28)15-4-3-5-17(12-15)25-20(29)14-6-8-16(9-7-14)24-18(27)13-30-21-23-10-11-26(21)2/h3-12H,13H2,1-2H3,(H,22,28)(H,24,27)(H,25,29)
InChIKeyHYHBMENJVYKLSE-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.76
Rot. Bonds7

About N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide

N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide (PubChem CID 24620396) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
PubChem CID24620396
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
SMILESCNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c1
InChIInChI=1S/C21H21N5O3S/c1-22-19(28)15-4-3-5-17(12-15)25-20(29)14-6-8-16(9-7-14)24-18(27)13-30-21-23-10-11-26(21)2/h3-12H,13H2,1-2H3,(H,22,28)(H,24,27)(H,25,29)
InChIKeyHYHBMENJVYKLSE-UHFFFAOYSA-N
XLogP2.76
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 9200888
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
N-(3-hydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 581967
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599696
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 24648848
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25358395
N-methyl-3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54846159
3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
CID 39969916

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide (CID 24620396) is N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide is CNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c1.
What is the InChIKey of N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide?
The InChIKey is HYHBMENJVYKLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-22-19(28)15-4-3-5-17(12-15)25-20(29)14-6-8-16(9-7-14)24-18(27)13-30-21-23-10-11-26(21)2/h3-12H,13H2,1-2H3,(H,22,28)(H,24,27)(H,25,29).
What are the key properties of N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide?
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide has a molecular weight of 423.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide is sourced from PubChem (CID 24620396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).