(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one

C15H26N4O4S — CID 119275466

IUPAC(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C15H26N4O4S/c1-10(2)13(16)15(20)18-6-5-7-19(9-8-18)24(21,22)14-11(3)17-23-12(14)4/h10,13H,5-9,16H2,1-4H3/t13-/m0/s1
InChIKeyURTVGCKRUNSYNP-ZDUSSCGKSA-N
MW358.46 g/mol
LogP0.50
Rot. Bonds4

About (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 119275466) has the molecular formula C15H26N4O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID119275466
Molecular FormulaC15H26N4O4S
Molecular Weight358.46 g/mol
Exact Mass358.17
IUPAC Name(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C15H26N4O4S/c1-10(2)13(16)15(20)18-6-5-7-19(9-8-18)24(21,22)14-11(3)17-23-12(14)4/h10,13H,5-9,16H2,1-4H3/t13-/m0/s1
InChIKeyURTVGCKRUNSYNP-ZDUSSCGKSA-N
XLogP0.50
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one 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

(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119694717
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811197
3-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119694733
N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55451941
3,5-dimethyl-4-[(4-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,2-oxazole
CID 30038844
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
(3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697348
methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797691
(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 119277994
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 119275466) is (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)[C@@H](N)C(C)C)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is URTVGCKRUNSYNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N4O4S/c1-10(2)13(16)15(20)18-6-5-7-19(9-8-18)24(21,22)14-11(3)17-23-12(14)4/h10,13H,5-9,16H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 358.46 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 119275466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).