N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide

C28H30ClN5OS — CID 130183411

IUPACN-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2CN2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C28H30ClN5OS/c1-20-11-12-23(22(29)17-20)30-27(35)19-36-28-31-24-8-4-6-10-26(24)34(28)25-9-5-3-7-21(25)18-33-15-13-32(2)14-16-33/h3-12,17H,13-16,18-19H2,1-2H3,(H,30,35)
InChIKeyLCXYHWVXRZKWIX-UHFFFAOYSA-N
MW520.10 g/mol
LogP5.47
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide

N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 130183411) has the molecular formula C28H30ClN5OS and a molecular weight of 520.10 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID130183411
Molecular FormulaC28H30ClN5OS
Molecular Weight520.10 g/mol
Exact Mass519.19
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2CN2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C28H30ClN5OS/c1-20-11-12-23(22(29)17-20)30-27(35)19-36-28-31-24-8-4-6-10-26(24)34(28)25-9-5-3-7-21(25)18-33-15-13-32(2)14-16-33/h3-12,17H,13-16,18-19H2,1-2H3,(H,30,35)
InChIKeyLCXYHWVXRZKWIX-UHFFFAOYSA-N
XLogP5.47
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.10
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide (CID 130183411) is N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2CN2CCN(C)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is LCXYHWVXRZKWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5OS/c1-20-11-12-23(22(29)17-20)30-27(35)19-36-28-31-24-8-4-6-10-26(24)34(28)25-9-5-3-7-21(25)18-33-15-13-32(2)14-16-33/h3-12,17H,13-16,18-19H2,1-2H3,(H,30,35).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide?
N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 520.10 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 130183411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).