N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide

C23H28N4O2S — CID 41298501

IUPACN-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)CC(=O)NC(C)(C)C)nc3ccccc32)cc1
InChIInChI=1S/C23H28N4O2S/c1-16-10-12-17(13-11-16)27-19-9-7-6-8-18(19)24-22(27)30-15-21(29)26(5)14-20(28)25-23(2,3)4/h6-13H,14-15H2,1-5H3,(H,25,28)
InChIKeyWQMREZOOULWVEG-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.80
Rot. Bonds6

About N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide

N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide (PubChem CID 41298501) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide
PubChem CID41298501
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)CC(=O)NC(C)(C)C)nc3ccccc32)cc1
InChIInChI=1S/C23H28N4O2S/c1-16-10-12-17(13-11-16)27-19-9-7-6-8-18(19)24-22(27)30-15-21(29)26(5)14-20(28)25-23(2,3)4/h6-13H,14-15H2,1-5H3,(H,25,28)
InChIKeyWQMREZOOULWVEG-UHFFFAOYSA-N
XLogP3.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7855833
N-cyclopropyl-2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]-methylamino]acetamide
CID 41298746
N-(2-hydroxyphenyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 155969389
N-(2,3-dimethylphenyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 7855874
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 7855843
N-[(1S,2S)-2-methylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 7855832
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 11917689
N-tert-butyl-2-[methyl-[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]acetamide
CID 8682254
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 42985690
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 4683236
1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 7224412
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 41117930

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide (CID 41298501) is N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide is Cc1ccc(-n2c(SCC(=O)N(C)CC(=O)NC(C)(C)C)nc3ccccc32)cc1.
What is the InChIKey of N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide?
The InChIKey is WQMREZOOULWVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-16-10-12-17(13-11-16)27-19-9-7-6-8-18(19)24-22(27)30-15-21(29)26(5)14-20(28)25-23(2,3)4/h6-13H,14-15H2,1-5H3,(H,25,28).
What are the key properties of N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide?
N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide has a molecular weight of 424.57 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[methyl-[2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 41298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).