4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one

C24H26F2N2O2S — CID 90631715

IUPAC4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCSC(c4cc(F)ccc4F)CC3)CC2=O)cc1C
InChIInChI=1S/C24H26F2N2O2S/c1-15-3-5-19(11-16(15)2)28-14-17(12-23(28)29)24(30)27-8-7-22(31-10-9-27)20-13-18(25)4-6-21(20)26/h3-6,11,13,17,22H,7-10,12,14H2,1-2H3
InChIKeyGAZRPYMHQLVNBF-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.64
Rot. Bonds3

About 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one

4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 90631715) has the molecular formula C24H26F2N2O2S and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
PubChem CID90631715
Molecular FormulaC24H26F2N2O2S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCSC(c4cc(F)ccc4F)CC3)CC2=O)cc1C
InChIInChI=1S/C24H26F2N2O2S/c1-15-3-5-19(11-16(15)2)28-14-17(12-23(28)29)24(30)27-8-7-22(31-10-9-27)20-13-18(25)4-6-21(20)26/h3-6,11,13,17,22H,7-10,12,14H2,1-2H3
InChIKeyGAZRPYMHQLVNBF-UHFFFAOYSA-N
XLogP4.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
1-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512252
1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402129
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90631559
4-(4-cyclopropylidenepiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121186906
3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 99878226
(4R)-1-(3,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392799
(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
4-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 119105504
1-(3-fluoro-4-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 42939807
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
4-[2-(2-chlorophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 122329337

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (CID 90631715) is 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(C(=O)N3CCSC(c4cc(F)ccc4F)CC3)CC2=O)cc1C.
What is the InChIKey of 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is GAZRPYMHQLVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O2S/c1-15-3-5-19(11-16(15)2)28-14-17(12-23(28)29)24(30)27-8-7-22(31-10-9-27)20-13-18(25)4-6-21(20)26/h3-6,11,13,17,22H,7-10,12,14H2,1-2H3.
What are the key properties of 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 444.55 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 90631715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).