1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane

C16H28N4O2S — CID 91833300

IUPAC1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(Cc2cncn2C2CCCCC2)CC1
InChIInChI=1S/C16H28N4O2S/c1-23(21,22)19-9-5-8-18(10-11-19)13-16-12-17-14-20(16)15-6-3-2-4-7-15/h12,14-15H,2-11,13H2,1H3
InChIKeyKPWKUGNMKYXJSM-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.86
Rot. Bonds4

About 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane

1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 91833300) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane
PubChem CID91833300
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(Cc2cncn2C2CCCCC2)CC1
InChIInChI=1S/C16H28N4O2S/c1-23(21,22)19-9-5-8-18(10-11-19)13-16-12-17-14-20(16)15-6-3-2-4-7-15/h12,14-15H,2-11,13H2,1H3
InChIKeyKPWKUGNMKYXJSM-UHFFFAOYSA-N
XLogP1.86
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane (CID 91833300) is 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane is CS(=O)(=O)N1CCCN(Cc2cncn2C2CCCCC2)CC1.
What is the InChIKey of 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is KPWKUGNMKYXJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-23(21,22)19-9-5-8-18(10-11-19)13-16-12-17-14-20(16)15-6-3-2-4-7-15/h12,14-15H,2-11,13H2,1H3.
What are the key properties of 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane?
1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 340.49 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 91833300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).