1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone

C22H35N3O3S — CID 45197091

IUPAC1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)C1
InChIInChI=1S/C22H35N3O3S/c1-17(26)20-8-5-11-24(14-20)15-21-12-23-22(29(27,28)16-19-9-10-19)25(21)13-18-6-3-2-4-7-18/h12,18-20H,2-11,13-16H2,1H3
InChIKeyHGEPNYXNSCSXFF-UHFFFAOYSA-N
MW421.61 g/mol
LogP3.45
Rot. Bonds8

About 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone

1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone (PubChem CID 45197091) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
PubChem CID45197091
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)C1
InChIInChI=1S/C22H35N3O3S/c1-17(26)20-8-5-11-24(14-20)15-21-12-23-22(29(27,28)16-19-9-10-19)25(21)13-18-6-3-2-4-7-18/h12,18-20H,2-11,13-16H2,1H3
InChIKeyHGEPNYXNSCSXFF-UHFFFAOYSA-N
XLogP3.45
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone (CID 45197091) is 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone is CC(=O)C1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)C1.
What is the InChIKey of 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The InChIKey is HGEPNYXNSCSXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-17(26)20-8-5-11-24(14-20)15-21-12-23-22(29(27,28)16-19-9-10-19)25(21)13-18-6-3-2-4-7-18/h12,18-20H,2-11,13-16H2,1H3.
What are the key properties of 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone has a molecular weight of 421.61 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 45197091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).