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

C21H35N3O3S — CID 42513120

IUPAC1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine
SMILESCOC1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CC1
InChIInChI=1S/C21H35N3O3S/c1-27-20-9-11-23(12-10-20)15-19-13-22-21(28(25,26)16-18-7-8-18)24(19)14-17-5-3-2-4-6-17/h13,17-18,20H,2-12,14-16H2,1H3
InChIKeyMNSGVPUJTRENKD-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.26
Rot. Bonds8

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

1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine (PubChem CID 42513120) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine.

Molecular Properties

Compound Name1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine
PubChem CID42513120
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine
SMILESCOC1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CC1
InChIInChI=1S/C21H35N3O3S/c1-27-20-9-11-23(12-10-20)15-19-13-22-21(28(25,26)16-18-7-8-18)24(19)14-17-5-3-2-4-6-17/h13,17-18,20H,2-12,14-16H2,1H3
InChIKeyMNSGVPUJTRENKD-UHFFFAOYSA-N
XLogP3.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine?
The IUPAC name of 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine (CID 42513120) is 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine.
What is the SMILES notation for 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine?
The canonical SMILES for 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine is COC1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CC1.
What is the InChIKey of 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine?
The InChIKey is MNSGVPUJTRENKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-27-20-9-11-23(12-10-20)15-19-13-22-21(28(25,26)16-18-7-8-18)24(19)14-17-5-3-2-4-6-17/h13,17-18,20H,2-12,14-16H2,1H3.
What are the key properties of 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine?
1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine has a molecular weight of 409.60 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine is sourced from PubChem (CID 42513120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).