2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

C25H30N4O2S — CID 1440636

IUPAC2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C25H30N4O2S/c1-17-9-4-5-12-20(17)26-23(30)16-32-25-27-21-13-6-7-14-22(21)28(25)15-24(31)29-18(2)10-8-11-19(29)3/h4-7,9,12-14,18-19H,8,10-11,15-16H2,1-3H3,(H,26,30)/t18-,19-/m1/s1
InChIKeyVHUFBIVJBNXEOD-RTBURBONSA-N
MW450.61 g/mol
LogP4.87
Rot. Bonds6

About 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 1440636) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
PubChem CID1440636
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C25H30N4O2S/c1-17-9-4-5-12-20(17)26-23(30)16-32-25-27-21-13-6-7-14-22(21)28(25)15-24(31)29-18(2)10-8-11-19(29)3/h4-7,9,12-14,18-19H,8,10-11,15-16H2,1-3H3,(H,26,30)/t18-,19-/m1/s1
InChIKeyVHUFBIVJBNXEOD-RTBURBONSA-N
XLogP4.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224679
1-(2,6-dimethylpiperidin-1-yl)-2-(2-methylbenzimidazol-1-yl)ethanone
CID 73140279
2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3227125
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
CID 1440840
2-[1-(3,5-dimethylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 134817030
2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-propan-2-ylacetamide
CID 24793357
N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 1429182
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
N-(5-chloro-2-methylphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171471
2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 46347596
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (CID 1440636) is 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1[C@H](C)CCC[C@H]1C.
What is the InChIKey of 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The InChIKey is VHUFBIVJBNXEOD-RTBURBONSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17-9-4-5-12-20(17)26-23(30)16-32-25-27-21-13-6-7-14-22(21)28(25)15-24(31)29-18(2)10-8-11-19(29)3/h4-7,9,12-14,18-19H,8,10-11,15-16H2,1-3H3,(H,26,30)/t18-,19-/m1/s1.
What are the key properties of 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 450.61 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 1440636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).