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

C27H32N4O2S — CID 1440597

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc3ccccc32)C1
InChIInChI=1S/C27H32N4O2S/c1-18-12-19(2)15-29(14-18)25(32)16-30-24-11-7-5-9-22(24)28-27(30)34-17-26(33)31-20(3)13-21-8-4-6-10-23(21)31/h4-11,18-20H,12-17H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyGUMILFUAKSSAND-ZCNNSNEGSA-N
MW476.65 g/mol
LogP4.61
Rot. Bonds5

About 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

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 (PubChem CID 1440597) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
PubChem CID1440597
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc3ccccc32)C1
InChIInChI=1S/C27H32N4O2S/c1-18-12-19(2)15-29(14-18)25(32)16-30-24-11-7-5-9-22(24)28-27(30)34-17-26(33)31-20(3)13-21-8-4-6-10-23(21)31/h4-11,18-20H,12-17H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyGUMILFUAKSSAND-ZCNNSNEGSA-N
XLogP4.61
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 51686464
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
CID 25424204
2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 3224778
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25423779
N-(2,6-diethylphenyl)-2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
CID 1440840
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181
2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3569474
3-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5040755
3-(3-hydroxypropyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42982420
(4S)-5-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40657195
2-[1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 1441005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H](C)CN(C(=O)Cn2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc3ccccc32)C1.
What is the InChIKey of 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?
The InChIKey is GUMILFUAKSSAND-ZCNNSNEGSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-18-12-19(2)15-29(14-18)25(32)16-30-24-11-7-5-9-22(24)28-27(30)34-17-26(33)31-20(3)13-21-8-4-6-10-23(21)31/h4-11,18-20H,12-17H2,1-3H3/t18-,19+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.65 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1440597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).