2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide

C21H25ClN4OS — CID 112767461

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide
SMILESCC(SCC(=O)NCC(c1ccccc1Cl)N(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25ClN4OS/c1-14(21-24-17-10-6-7-11-18(17)25-21)28-13-20(27)23-12-19(26(2)3)15-8-4-5-9-16(15)22/h4-11,14,19H,12-13H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyVAEPPWFPLMOVHF-UHFFFAOYSA-N
MW416.98 g/mol
LogP4.43
Rot. Bonds8

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide (PubChem CID 112767461) has the molecular formula C21H25ClN4OS and a molecular weight of 416.98 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide
PubChem CID112767461
Molecular FormulaC21H25ClN4OS
Molecular Weight416.98 g/mol
Exact Mass416.14
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide
SMILESCC(SCC(=O)NCC(c1ccccc1Cl)N(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25ClN4OS/c1-14(21-24-17-10-6-7-11-18(17)25-21)28-13-20(27)23-12-19(26(2)3)15-8-4-5-9-16(15)22/h4-11,14,19H,12-13H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyVAEPPWFPLMOVHF-UHFFFAOYSA-N
XLogP4.43
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
CID 78777932
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride
CID 119525884
4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
CID 119352431
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111560551
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 112794659
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 8780199
N-(1-amino-2-methylpropan-2-yl)-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119522351
N-(2-chlorophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide
CID 135726372

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide (CID 112767461) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide is CC(SCC(=O)NCC(c1ccccc1Cl)N(C)C)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide?
The InChIKey is VAEPPWFPLMOVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4OS/c1-14(21-24-17-10-6-7-11-18(17)25-21)28-13-20(27)23-12-19(26(2)3)15-8-4-5-9-16(15)22/h4-11,14,19H,12-13H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide has a molecular weight of 416.98 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 112767461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).