[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone

C15H24N4O4S — CID 119697373

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CCNC2)CC1
InChIInChI=1S/C15H24N4O4S/c1-11-14(12(2)23-17-11)24(21,22)19-7-3-6-18(8-9-19)15(20)13-4-5-16-10-13/h13,16H,3-10H2,1-2H3
InChIKeyVVQASZBGGGWRSV-UHFFFAOYSA-N
MW356.45 g/mol
LogP0.12
Rot. Bonds3

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone (PubChem CID 119697373) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
PubChem CID119697373
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CCNC2)CC1
InChIInChI=1S/C15H24N4O4S/c1-11-14(12(2)23-17-11)24(21,22)19-7-3-6-18(8-9-19)15(20)13-4-5-16-10-13/h13,16H,3-10H2,1-2H3
InChIKeyVVQASZBGGGWRSV-UHFFFAOYSA-N
XLogP0.12
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120618871
(3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697348
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-piperazin-1-ylmethanone
CID 119402643
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51264936
cyclopentyl-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carbonyl]piperazin-1-yl]methanone
CID 55566653
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975076
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 110335350
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 53118801
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-morpholin-3-ylmethanone
CID 119694698
2-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55568120

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone (CID 119697373) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CCNC2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone?
The InChIKey is VVQASZBGGGWRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-11-14(12(2)23-17-11)24(21,22)19-7-3-6-18(8-9-19)15(20)13-4-5-16-10-13/h13,16H,3-10H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone has a molecular weight of 356.45 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone is sourced from PubChem (CID 119697373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).