4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one

C19H26N2O4S — CID 90632371

IUPAC4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(C2CCOCC2)C1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C19H26N2O4S/c22-18-12-14(13-21(18)15-4-9-24-10-5-15)19(23)20-6-3-17(26-11-7-20)16-2-1-8-25-16/h1-2,8,14-15,17H,3-7,9-13H2
InChIKeyINJXRUSGXYQIFU-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.31
Rot. Bonds3

About 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one

4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one (PubChem CID 90632371) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one
PubChem CID90632371
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(C2CCOCC2)C1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C19H26N2O4S/c22-18-12-14(13-21(18)15-4-9-24-10-5-15)19(23)20-6-3-17(26-11-7-20)16-2-1-8-25-16/h1-2,8,14-15,17H,3-7,9-13H2
InChIKeyINJXRUSGXYQIFU-UHFFFAOYSA-N
XLogP2.31
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 90632221
1-cyclopropyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 60656167
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate
CID 90632284
4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 90567956
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
CID 90632446
ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 90567791
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
(4S)-4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-(oxan-4-yl)pyrrolidin-2-one
CID 97040954
[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 90632335

Frequently Asked Questions

What is the IUPAC name of 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one (CID 90632371) is 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one is O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one?
The InChIKey is INJXRUSGXYQIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c22-18-12-14(13-21(18)15-4-9-24-10-5-15)19(23)20-6-3-17(26-11-7-20)16-2-1-8-25-16/h1-2,8,14-15,17H,3-7,9-13H2.
What are the key properties of 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one?
4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one has a molecular weight of 378.49 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 90632371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).