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

C22H36N4O3S — CID 25274489

IUPAC1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CC1
InChIInChI=1S/C22H36N4O3S/c1-18(27)25-11-5-10-24(12-13-25)16-21-14-23-22(30(28,29)17-20-8-9-20)26(21)15-19-6-3-2-4-7-19/h14,19-20H,2-13,15-17H2,1H3
InChIKeyOEQLFTDFUXSQQR-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.70
Rot. Bonds7

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

1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 25274489) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID25274489
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CC1
InChIInChI=1S/C22H36N4O3S/c1-18(27)25-11-5-10-24(12-13-25)16-21-14-23-22(30(28,29)17-20-8-9-20)26(21)15-19-6-3-2-4-7-19/h14,19-20H,2-13,15-17H2,1H3
InChIKeyOEQLFTDFUXSQQR-UHFFFAOYSA-N
XLogP2.70
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(1-methyl-1H-imidazol-2-yl)methyl]amine
CID 25287503
({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl(methyl)amine
CID 25273955
4-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepane-1-carbaldehyde
CID 28230573
4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)thiomorpholine
CID 28811598
({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)dimethylamine
CID 42097491
1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperidine
CID 42196262
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-ethylethanamine
CID 42197608
1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}azocane
CID 42455147
1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-L-prolinamide
CID 42509391
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-propanamine
CID 42512918
1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine
CID 42520757
2,2'-[({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)imino]diethanol
CID 42596127

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 25274489) is 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CC1.
What is the InChIKey of 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is OEQLFTDFUXSQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-18(27)25-11-5-10-24(12-13-25)16-21-14-23-22(30(28,29)17-20-8-9-20)26(21)15-19-6-3-2-4-7-19/h14,19-20H,2-13,15-17H2,1H3.
What are the key properties of 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 436.62 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 25274489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).