1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C13H25N3O4S — CID 127247881

IUPAC1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCCS(=O)(=O)N1CCN(C2CCOCC2)CC(C(N)=O)C1
InChIInChI=1S/C13H25N3O4S/c1-2-21(18,19)16-6-5-15(9-11(10-16)13(14)17)12-3-7-20-8-4-12/h11-12H,2-10H2,1H3,(H2,14,17)
InChIKeyKVEOCCUNDWEIHG-UHFFFAOYSA-N
MW319.43 g/mol
LogP-0.77
Rot. Bonds4

About 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 127247881) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID127247881
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCCS(=O)(=O)N1CCN(C2CCOCC2)CC(C(N)=O)C1
InChIInChI=1S/C13H25N3O4S/c1-2-21(18,19)16-6-5-15(9-11(10-16)13(14)17)12-3-7-20-8-4-12/h11-12H,2-10H2,1H3,(H2,14,17)
InChIKeyKVEOCCUNDWEIHG-UHFFFAOYSA-N
XLogP-0.77
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
CID 66510031
(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
CID 124952648
(6R)-1-[(1-hydroxycyclohexyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124993790
(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124942903
1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 127245468
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124970749
1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 127245419
1-methyl-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepane-6-carboxamide
CID 110107391
(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide
CID 124977669
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
(6S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125025309
(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124940394

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 127247881) is 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is CCS(=O)(=O)N1CCN(C2CCOCC2)CC(C(N)=O)C1.
What is the InChIKey of 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is KVEOCCUNDWEIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-2-21(18,19)16-6-5-15(9-11(10-16)13(14)17)12-3-7-20-8-4-12/h11-12H,2-10H2,1H3,(H2,14,17).
What are the key properties of 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 319.43 g/mol, XLogP of -0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127247881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).