1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one

C21H26N4O5S — CID 26011013

IUPAC1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C21H26N4O5S/c1-15-20(16(2)30-22-15)31(28,29)24-11-4-10-23(13-14-24)21(27)17-6-8-18(9-7-17)25-12-3-5-19(25)26/h6-9H,3-5,10-14H2,1-2H3
InChIKeyVCBYOPZGPMQTQS-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.96
Rot. Bonds4

About 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one

1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 26011013) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID26011013
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C21H26N4O5S/c1-15-20(16(2)30-22-15)31(28,29)24-11-4-10-23(13-14-24)21(27)17-6-8-18(9-7-17)25-12-3-5-19(25)26/h6-9H,3-5,10-14H2,1-2H3
InChIKeyVCBYOPZGPMQTQS-UHFFFAOYSA-N
XLogP1.96
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-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

(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 18382318
(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
CID 119694725
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(thiadiazol-5-yl)methanone
CID 128936423
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150905
1-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]piperidin-2-one
CID 33049487
1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 134021429
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone
CID 46404584
4-methyl-5-[4-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16615899
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
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]-1,4-diazepan-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 41362332

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one (CID 26011013) is 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is VCBYOPZGPMQTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-15-20(16(2)30-22-15)31(28,29)24-11-4-10-23(13-14-24)21(27)17-6-8-18(9-7-17)25-12-3-5-19(25)26/h6-9H,3-5,10-14H2,1-2H3.
What are the key properties of 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 446.53 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 26011013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).