N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide

C21H23ClN4O2S — CID 55631571

IUPACN-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H23ClN4O2S/c1-26(13-19-23-16-9-5-6-10-17(16)24-19)21(28)18(11-12-29-2)25-20(27)14-7-3-4-8-15(14)22/h3-10,18H,11-13H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyFYOHTFDWMSSVDF-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.73
Rot. Bonds8

About N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 55631571) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
PubChem CID55631571
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H23ClN4O2S/c1-26(13-19-23-16-9-5-6-10-17(16)24-19)21(28)18(11-12-29-2)25-20(27)14-7-3-4-8-15(14)22/h3-10,18H,11-13H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyFYOHTFDWMSSVDF-UHFFFAOYSA-N
XLogP3.73
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55389624
2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43010179
2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55603428
2-chloro-N-[1-[methyl(3-phenylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55710317
N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide
CID 5160385
3-methyl-N-[(2S)-1-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 135877063
3-methyl-N-[(2R)-1-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 135877062
2-chloro-N-[1-[ethyl(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78796120
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43035426
N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 25405917
2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 60556147

Frequently Asked Questions

What is the IUPAC name of N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 55631571) is N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The InChIKey is FYOHTFDWMSSVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-26(13-19-23-16-9-5-6-10-17(16)24-19)21(28)18(11-12-29-2)25-20(27)14-7-3-4-8-15(14)22/h3-10,18H,11-13H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 430.96 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 55631571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).