(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide

C13H23N3O5S — CID 124952648

IUPAC(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)C2CCOCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C13H23N3O5S/c1-22(19,20)16-5-4-15(8-11(9-16)12(14)17)13(18)10-2-6-21-7-3-10/h10-11H,2-9H2,1H3,(H2,14,17)/t11-/m0/s1
InChIKeyDQAFQRWVOTZABN-NSHDSACASA-N
MW333.41 g/mol
LogP-1.38
Rot. Bonds3

About (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide

(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 124952648) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID124952648
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)C2CCOCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C13H23N3O5S/c1-22(19,20)16-5-4-15(8-11(9-16)12(14)17)13(18)10-2-6-21-7-3-10/h10-11H,2-9H2,1H3,(H2,14,17)/t11-/m0/s1
InChIKeyDQAFQRWVOTZABN-NSHDSACASA-N
XLogP-1.38
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-1-methylsulfonyl-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-6-carboxamide
CID 125022912
(6R)-1-methylsulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepane-6-carboxamide
CID 124965285
1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 127245306
(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone
CID 162800436
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 45372000
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
(6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide
CID 125014125
1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 127247881
1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 175652203
1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
CID 66510031
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832

Frequently Asked Questions

What is the IUPAC name of (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide (CID 124952648) is (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide is CS(=O)(=O)N1CCN(C(=O)C2CCOCC2)C[C@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is DQAFQRWVOTZABN-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-22(19,20)16-5-4-15(8-11(9-16)12(14)17)13(18)10-2-6-21-7-3-10/h10-11H,2-9H2,1H3,(H2,14,17)/t11-/m0/s1.
What are the key properties of (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide?
(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 333.41 g/mol, XLogP of -1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124952648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).