N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

C20H28N4O3S — CID 92612361

IUPACN-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O3S/c1-23(17-9-10-28(26,27)13-17)12-20(25)22-15-7-8-19-18(11-15)21-14-24(19)16-5-3-2-4-6-16/h7-8,11,14,16-17H,2-6,9-10,12-13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyBVWQCJAZOSOXQE-KRWDZBQOSA-N
MW404.54 g/mol
LogP2.60
Rot. Bonds5

About N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (PubChem CID 92612361) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
PubChem CID92612361
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O3S/c1-23(17-9-10-28(26,27)13-17)12-20(25)22-15-7-8-19-18(11-15)21-14-24(19)16-5-3-2-4-6-16/h7-8,11,14,16-17H,2-6,9-10,12-13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyBVWQCJAZOSOXQE-KRWDZBQOSA-N
XLogP2.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-quinolin-6-ylacetamide
CID 95279452
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-ethyl-2-methylindol-5-yl)acetamide
CID 131921817
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 51199480
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894928
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894925
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 2404080
N-(4-cyclopentylsulfanylphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070419
N-(4-cyclopentylsulfanylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070420

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The IUPAC name of N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (CID 92612361) is N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.
What is the SMILES notation for N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The canonical SMILES for N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is CN(CC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The InChIKey is BVWQCJAZOSOXQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-23(17-9-10-28(26,27)13-17)12-20(25)22-15-7-8-19-18(11-15)21-14-24(19)16-5-3-2-4-6-16/h7-8,11,14,16-17H,2-6,9-10,12-13H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide has a molecular weight of 404.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is sourced from PubChem (CID 92612361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).