1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

C19H26ClN3O2S — CID 90568181

IUPAC1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCN(C)CC1CSCCCN1C(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H26ClN3O2S/c1-21(2)12-17-13-26-9-3-8-22(17)19(25)14-10-18(24)23(11-14)16-6-4-15(20)5-7-16/h4-7,14,17H,3,8-13H2,1-2H3
InChIKeyCKJREDIRTKQWII-UHFFFAOYSA-N
MW395.96 g/mol
LogP2.59
Rot. Bonds4

About 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (PubChem CID 90568181) has the molecular formula C19H26ClN3O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
PubChem CID90568181
Molecular FormulaC19H26ClN3O2S
Molecular Weight395.96 g/mol
Exact Mass395.14
IUPAC Name1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCN(C)CC1CSCCCN1C(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H26ClN3O2S/c1-21(2)12-17-13-26-9-3-8-22(17)19(25)14-10-18(24)23(11-14)16-6-4-15(20)5-7-16/h4-7,14,17H,3,8-13H2,1-2H3
InChIKeyCKJREDIRTKQWII-UHFFFAOYSA-N
XLogP2.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568519
1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568515
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
CID 119137739
2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520571
(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
CID 7337159
5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568020
1-(3,5-dichlorophenyl)-4-(2-ethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113191158
1-(4-chlorophenyl)-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17082169
1-(4-chlorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119563793
1-(3,4-difluorophenyl)-4-(2-ethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113192409
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629
1-(4-chlorophenyl)-4-[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
CID 122331394

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (CID 90568181) is 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is CN(C)CC1CSCCCN1C(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The InChIKey is CKJREDIRTKQWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2S/c1-21(2)12-17-13-26-9-3-8-22(17)19(25)14-10-18(24)23(11-14)16-6-4-15(20)5-7-16/h4-7,14,17H,3,8-13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one has a molecular weight of 395.96 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90568181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).