1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

C23H33N3O2S — CID 90568519

IUPAC1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCCSCC3CN3CCCC3)CC2=O)cc1C
InChIInChI=1S/C23H33N3O2S/c1-17-6-7-20(12-18(17)2)26-14-19(13-22(26)27)23(28)25-10-5-11-29-16-21(25)15-24-8-3-4-9-24/h6-7,12,19,21H,3-5,8-11,13-16H2,1-2H3
InChIKeyHONYEVNJBMRWMD-UHFFFAOYSA-N
MW415.60 g/mol
LogP3.09
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (PubChem CID 90568519) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
PubChem CID90568519
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCCSCC3CN3CCCC3)CC2=O)cc1C
InChIInChI=1S/C23H33N3O2S/c1-17-6-7-20(12-18(17)2)26-14-19(13-22(26)27)23(28)25-10-5-11-29-16-21(25)15-24-8-3-4-9-24/h6-7,12,19,21H,3-5,8-11,13-16H2,1-2H3
InChIKeyHONYEVNJBMRWMD-UHFFFAOYSA-N
XLogP3.09
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568515
2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520571
1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568181
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
(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-(4-cyclopropylidenepiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121186906
4-[2-(2-chlorophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 122329337
3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 99878226
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
1-(3,4-difluorophenyl)-4-(2-ethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113192409
(3S)-N-[(2S)-butan-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393073

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (CID 90568519) is 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is Cc1ccc(N2CC(C(=O)N3CCCSCC3CN3CCCC3)CC2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The InChIKey is HONYEVNJBMRWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-17-6-7-20(12-18(17)2)26-14-19(13-22(26)27)23(28)25-10-5-11-29-16-21(25)15-24-8-3-4-9-24/h6-7,12,19,21H,3-5,8-11,13-16H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one has a molecular weight of 415.60 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90568519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).