4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one

C24H26N2O4S — CID 90630699

IUPAC4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCSC(c4ccc5c(c4)OCO5)CC3)CC2=O)cc1
InChIInChI=1S/C24H26N2O4S/c1-16-2-5-19(6-3-16)26-14-18(13-23(26)27)24(28)25-9-8-22(31-11-10-25)17-4-7-20-21(12-17)30-15-29-20/h2-7,12,18,22H,8-11,13-15H2,1H3
InChIKeyDKNULTRORQTIRM-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.78
Rot. Bonds3

About 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one

4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 90630699) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID90630699
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCSC(c4ccc5c(c4)OCO5)CC3)CC2=O)cc1
InChIInChI=1S/C24H26N2O4S/c1-16-2-5-19(6-3-16)26-14-18(13-23(26)27)24(28)25-9-8-22(31-11-10-25)17-4-7-20-21(12-17)30-15-29-20/h2-7,12,18,22H,8-11,13-15H2,1H3
InChIKeyDKNULTRORQTIRM-UHFFFAOYSA-N
XLogP3.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081856
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
(4R)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-2-one
CID 30841472
4-[4-(methylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 119563164
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 90630802
1-(4-methylphenyl)-4-[4-(3-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 17081750
(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 31851306
1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
N-(1,3-benzodioxol-5-yl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118777

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 90630699) is 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(C(=O)N3CCSC(c4ccc5c(c4)OCO5)CC3)CC2=O)cc1.
What is the InChIKey of 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is DKNULTRORQTIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-16-2-5-19(6-3-16)26-14-18(13-23(26)27)24(28)25-9-8-22(31-11-10-25)17-4-7-20-21(12-17)30-15-29-20/h2-7,12,18,22H,8-11,13-15H2,1H3.
What are the key properties of 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 438.55 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 90630699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).