4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide

C14H22N4O3S — CID 119069721

IUPAC4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCCc2ccccn2)CC1
InChIInChI=1S/C14H22N4O3S/c1-22(20,21)18-10-4-9-17(11-12-18)14(19)16-8-6-13-5-2-3-7-15-13/h2-3,5,7H,4,6,8-12H2,1H3,(H,16,19)
InChIKeyXZMWTWSRUVDCMN-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.30
Rot. Bonds4

About 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide

4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 119069721) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
PubChem CID119069721
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCCc2ccccn2)CC1
InChIInChI=1S/C14H22N4O3S/c1-22(20,21)18-10-4-9-17(11-12-18)14(19)16-8-6-13-5-2-3-7-15-13/h2-3,5,7H,4,6,8-12H2,1H3,(H,16,19)
InChIKeyXZMWTWSRUVDCMN-UHFFFAOYSA-N
XLogP0.30
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylsulfonylmethyl)-N-(2-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 119072082
3,5-dimethyl-N-(2-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 47128142
4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 56793069
3-ethyl-N-(2-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 86999163
4-methyl-1-(2-pyridin-2-ylethylcarbamoyl)piperidine-4-carboxylic acid
CID 63123409
4-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 98344931
1-(2-pyridin-2-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43318489
4-(2-methoxyphenyl)-N-(2-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 51274227
4-methylsulfonyl-N-pyridin-2-ylpiperazine-1-carboxamide
CID 47267301
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
(2R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)propanamide
CID 94025060
(3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one
CID 97283122

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide (CID 119069721) is 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide is CS(=O)(=O)N1CCCN(C(=O)NCCc2ccccn2)CC1.
What is the InChIKey of 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XZMWTWSRUVDCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-22(20,21)18-10-4-9-17(11-12-18)14(19)16-8-6-13-5-2-3-7-15-13/h2-3,5,7H,4,6,8-12H2,1H3,(H,16,19).
What are the key properties of 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide?
4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119069721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).