N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide

C28H36N4O2S — CID 1440840

IUPACN-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C28H36N4O2S/c1-5-21-10-9-11-22(6-2)27(21)30-25(33)18-35-28-29-23-12-7-8-13-24(23)32(28)17-26(34)31-15-19(3)14-20(4)16-31/h7-13,19-20H,5-6,14-18H2,1-4H3,(H,30,33)/t19-,20-/m0/s1
InChIKeySIUMYQXCQMFAED-PMACEKPBSA-N
MW492.69 g/mol
LogP5.40
Rot. Bonds8

About N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide

N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 1440840) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID1440840
Molecular FormulaC28H36N4O2S
Molecular Weight492.69 g/mol
Exact Mass492.26
IUPAC NameN-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C28H36N4O2S/c1-5-21-10-9-11-22(6-2)27(21)30-25(33)18-35-28-29-23-12-7-8-13-24(23)32(28)17-26(34)31-15-19(3)14-20(4)16-31/h7-13,19-20H,5-6,14-18H2,1-4H3,(H,30,33)/t19-,20-/m0/s1
InChIKeySIUMYQXCQMFAED-PMACEKPBSA-N
XLogP5.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 1441005
2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 3224778
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
CID 1440597
N-(2-ethyl-6-methylphenyl)-2-(2-ethylsulfanylbenzimidazol-1-yl)acetamide
CID 1327709
N-cyclopropyl-2-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224772
N-(2,6-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171502
N-(2,6-difluorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7246603
2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 1440636
N-cyclopropyl-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3229854
N-(2,6-diethylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329899
N-(2,6-diethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2634212
N-(2,4-dimethylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224679

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide (CID 1440840) is N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide is CCc1cccc(CC)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is SIUMYQXCQMFAED-PMACEKPBSA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-5-21-10-9-11-22(6-2)27(21)30-25(33)18-35-28-29-23-12-7-8-13-24(23)32(28)17-26(34)31-15-19(3)14-20(4)16-31/h7-13,19-20H,5-6,14-18H2,1-4H3,(H,30,33)/t19-,20-/m0/s1.
What are the key properties of N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide?
N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 492.69 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 1440840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).