N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

C22H27N3OS — CID 55439114

IUPACN-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)NC(CC(C)C)c1ccccc1
InChIInChI=1S/C22H27N3OS/c1-16(2)13-19(17-9-5-4-6-10-17)24-22(26)14-25-20-12-8-7-11-18(20)23-21(25)15-27-3/h4-12,16,19H,13-15H2,1-3H3,(H,24,26)
InChIKeySEPUPEADFLDHFB-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.80
Rot. Bonds8

About N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 55439114) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
PubChem CID55439114
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)NC(CC(C)C)c1ccccc1
InChIInChI=1S/C22H27N3OS/c1-16(2)13-19(17-9-5-4-6-10-17)24-22(26)14-25-20-12-8-7-11-18(20)23-21(25)15-27-3/h4-12,16,19H,13-15H2,1-3H3,(H,24,26)
InChIKeySEPUPEADFLDHFB-UHFFFAOYSA-N
XLogP4.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
CID 60609912
N-(2-amino-2-phenylethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119527782
(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
CID 119193827
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 25350284
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid
CID 119219760
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 41262299
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55889314
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (CID 55439114) is N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is CSCc1nc2ccccc2n1CC(=O)NC(CC(C)C)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is SEPUPEADFLDHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-16(2)13-19(17-9-5-4-6-10-17)24-22(26)14-25-20-12-8-7-11-18(20)23-21(25)15-27-3/h4-12,16,19H,13-15H2,1-3H3,(H,24,26).
What are the key properties of N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 381.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 55439114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).