[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

C23H27N3OS — CID 29185395

IUPAC[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCCn1c(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)nc2ccccc21
InChIInChI=1S/C23H27N3OS/c1-3-26-21-9-5-4-8-20(21)24-22(26)16-25-14-6-7-18(15-25)23(27)17-10-12-19(28-2)13-11-17/h4-5,8-13,18H,3,6-7,14-16H2,1-2H3/t18-/m1/s1
InChIKeySEQHGUCCQYAZIW-GOSISDBHSA-N
MW393.56 g/mol
LogP4.87
Rot. Bonds6

About [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 29185395) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID29185395
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCCn1c(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)nc2ccccc21
InChIInChI=1S/C23H27N3OS/c1-3-26-21-9-5-4-8-20(21)24-22(26)16-25-14-6-7-18(15-25)23(27)17-10-12-19(28-2)13-11-17/h4-5,8-13,18H,3,6-7,14-16H2,1-2H3/t18-/m1/s1
InChIKeySEQHGUCCQYAZIW-GOSISDBHSA-N
XLogP4.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 45232932
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124831148
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 124820717
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 124831327
(4-chlorophenyl)-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 45226307
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 124805524
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124830643
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124913693
(3R)-N-(4-bromophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124831109
(3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124831312
1-ethyl-2-[(3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzimidazole
CID 45204631

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (CID 29185395) is [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is CCn1c(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)nc2ccccc21.
What is the InChIKey of [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is SEQHGUCCQYAZIW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-3-26-21-9-5-4-8-20(21)24-22(26)16-25-14-6-7-18(15-25)23(27)17-10-12-19(28-2)13-11-17/h4-5,8-13,18H,3,6-7,14-16H2,1-2H3/t18-/m1/s1.
What are the key properties of [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 393.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 29185395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).