1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane

C13H22N4O2S — CID 91843553

IUPAC1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(Cc2nccn2C2CC2)CC1
InChIInChI=1S/C13H22N4O2S/c1-20(18,19)16-7-2-6-15(9-10-16)11-13-14-5-8-17(13)12-3-4-12/h5,8,12H,2-4,6-7,9-11H2,1H3
InChIKeyVTNGSXLXQKLDMJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.69
Rot. Bonds4

About 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane

1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 91843553) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane
PubChem CID91843553
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(Cc2nccn2C2CC2)CC1
InChIInChI=1S/C13H22N4O2S/c1-20(18,19)16-7-2-6-15(9-10-16)11-13-14-5-8-17(13)12-3-4-12/h5,8,12H,2-4,6-7,9-11H2,1H3
InChIKeyVTNGSXLXQKLDMJ-UHFFFAOYSA-N
XLogP0.69
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane
CID 91834484
(4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 72896549
2-[2-[4-[(1-cyclopropylimidazol-2-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913460
1-[(1-cyclopropylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)piperidine
CID 136568371
5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
CID 165435543
1-cyclopropyl-2-(2,2-dimethylpropyl)imidazole
CID 138748973
2-cyclopentyl-4-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 165435501
1-cyclobutyl-2-methylsulfonylimidazole
CID 130635620
1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91773142
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
1-cyclohexyl-2-methylsulfonylimidazole
CID 82128342
3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97207072

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane (CID 91843553) is 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane is CS(=O)(=O)N1CCCN(Cc2nccn2C2CC2)CC1.
What is the InChIKey of 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is VTNGSXLXQKLDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-20(18,19)16-7-2-6-15(9-10-16)11-13-14-5-8-17(13)12-3-4-12/h5,8,12H,2-4,6-7,9-11H2,1H3.
What are the key properties of 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane?
1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 298.41 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 91843553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).