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

C23H30N4O5S — CID 43034683

IUPAC4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C23H30N4O5S/c1-17-22(18(2)32-24-17)33(30,31)27-11-6-10-25(13-14-27)23(29)20-15-21(28)26(16-20)12-9-19-7-4-3-5-8-19/h3-5,7-8,20H,6,9-16H2,1-2H3
InChIKeyPZRXAJWRYUCUDO-UHFFFAOYSA-N
MW474.58 g/mol
LogP1.61
Rot. Bonds6

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

4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 43034683) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID43034683
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C23H30N4O5S/c1-17-22(18(2)32-24-17)33(30,31)27-11-6-10-25(13-14-27)23(29)20-15-21(28)26(16-20)12-9-19-7-4-3-5-8-19/h3-5,7-8,20H,6,9-16H2,1-2H3
InChIKeyPZRXAJWRYUCUDO-UHFFFAOYSA-N
XLogP1.61
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 30785311
1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 55344220
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 56544561
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51264936
4-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 53181871
(4R)-4-[4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 51565884
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346283
(4R)-4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 39911499
cyclopentyl-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carbonyl]piperazin-1-yl]methanone
CID 55566653
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119697373
(3-aminocyclopentyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697348

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one (CID 43034683) is 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CC(=O)N(CCc3ccccc3)C2)CC1.
What is the InChIKey of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is PZRXAJWRYUCUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-17-22(18(2)32-24-17)33(30,31)27-11-6-10-25(13-14-27)23(29)20-15-21(28)26(16-20)12-9-19-7-4-3-5-8-19/h3-5,7-8,20H,6,9-16H2,1-2H3.
What are the key properties of 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one?
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 474.58 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 43034683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).