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

C22H28N4O6S — CID 30785311

IUPAC(4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2C[C@H](C(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2=O)c1
InChIInChI=1S/C22H28N4O6S/c1-15-21(16(2)32-23-15)33(29,30)25-9-5-8-24(10-11-25)22(28)17-12-20(27)26(14-17)18-6-4-7-19(13-18)31-3/h4,6-7,13,17H,5,8-12,14H2,1-3H3/t17-/m1/s1
InChIKeyNFKKZXSZBWSQEB-QGZVFWFLSA-N
MW476.56 g/mol
LogP1.58
Rot. Bonds5

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

(4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (PubChem CID 30785311) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is (4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
PubChem CID30785311
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name(4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2C[C@H](C(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2=O)c1
InChIInChI=1S/C22H28N4O6S/c1-15-21(16(2)32-23-15)33(29,30)25-9-5-8-24(10-11-25)22(28)17-12-20(27)26(14-17)18-6-4-7-19(13-18)31-3/h4,6-7,13,17H,5,8-12,14H2,1-3H3/t17-/m1/s1
InChIKeyNFKKZXSZBWSQEB-QGZVFWFLSA-N
XLogP1.58
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 42946507
1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42652474
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 43034683
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
tert-butyl 4-[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 42651559
tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29132211
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119697373
(4S)-1-(3-methoxyphenyl)-4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29136650
(4S)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-2-one
CID 92746625
(4R)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-2-one
CID 92746626
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 9388657

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (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) is (4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is COc1cccc(N2C[C@H](C(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2=O)c1.
What is the InChIKey of (4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is NFKKZXSZBWSQEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-15-21(16(2)32-23-15)33(29,30)25-9-5-8-24(10-11-25)22(28)17-12-20(27)26(14-17)18-6-4-7-19(13-18)31-3/h4,6-7,13,17H,5,8-12,14H2,1-3H3/t17-/m1/s1.
What are the key properties of (4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
(4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 476.56 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 30785311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).