1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one

C20H32N4O3S — CID 29185269

IUPAC1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CCN1
InChIInChI=1S/C20H32N4O3S/c25-19-8-10-23(11-9-21-19)14-18-12-22-20(28(26,27)15-17-6-7-17)24(18)13-16-4-2-1-3-5-16/h12,16-17H,1-11,13-15H2,(H,21,25)
InChIKeyYPJXRCRPZCXHEC-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.97
Rot. Bonds7

About 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one

1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one (PubChem CID 29185269) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one
PubChem CID29185269
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CCN1
InChIInChI=1S/C20H32N4O3S/c25-19-8-10-23(11-9-21-19)14-18-12-22-20(28(26,27)15-17-6-7-17)24(18)13-16-4-2-1-3-5-16/h12,16-17H,1-11,13-15H2,(H,21,25)
InChIKeyYPJXRCRPZCXHEC-UHFFFAOYSA-N
XLogP1.97
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methylpiperidine
CID 42196262
1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine
CID 42513120
1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 28733847
1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
CID 45197091
1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methoxyethyl)piperazine
CID 30722807
1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-methylpiperidine
CID 45239287
4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine
CID 25278404
methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate
CID 42096798
5-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 45221226
1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-4-methylpiperazine
CID 29087003
2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-propan-2-ylamino]ethanol
CID 42529038
2-[4-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-1-yl]pyrazine
CID 56701590

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one (CID 29185269) is 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CCN1.
What is the InChIKey of 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is YPJXRCRPZCXHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c25-19-8-10-23(11-9-21-19)14-18-12-22-20(28(26,27)15-17-6-7-17)24(18)13-16-4-2-1-3-5-16/h12,16-17H,1-11,13-15H2,(H,21,25).
What are the key properties of 1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one?
1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 408.57 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 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]-1,4-diazepan-5-one is sourced from PubChem (CID 29185269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).