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

C21H21ClN4O2S — CID 18226924

IUPACN-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C21H21ClN4O2S/c1-25-11-10-23-21(25)29-14-19(27)24-18-8-6-16(7-9-18)20(28)26(2)13-15-4-3-5-17(22)12-15/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyFCNAIUWECPABEV-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.08
Rot. Bonds7

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

N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 18226924) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID18226924
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC NameN-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C21H21ClN4O2S/c1-25-11-10-23-21(25)29-14-19(27)24-18-8-6-16(7-9-18)20(28)26(2)13-15-4-3-5-17(22)12-15/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyFCNAIUWECPABEV-UHFFFAOYSA-N
XLogP4.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24638833
N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39074569
N-[(3-chlorophenyl)methyl]-N-methyl-4-pyrrol-1-ylbenzamide
CID 24545195
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
N-(3-hydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 581967
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
N-ethyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 9200888
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25358395
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529502
N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid
CID 18774664

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 18226924) is N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is CN(Cc1cccc(Cl)c1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is FCNAIUWECPABEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-25-11-10-23-21(25)29-14-19(27)24-18-8-6-16(7-9-18)20(28)26(2)13-15-4-3-5-17(22)12-15/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 428.95 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 18226924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).