N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide

C18H20N4O3S — CID 126152037

IUPACN-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
SMILESO=C(Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)N1CCCCCC1
InChIInChI=1S/C18H20N4O3S/c23-15-7-8-16(24)22(15)18-20-13-6-5-12(11-14(13)26-18)19-17(25)21-9-3-1-2-4-10-21/h5-6,11H,1-4,7-10H2,(H,19,25)
InChIKeyRJIYFSWHGUCRQF-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.36
Rot. Bonds2

About N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide

N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide (PubChem CID 126152037) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
PubChem CID126152037
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
SMILESO=C(Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)N1CCCCCC1
InChIInChI=1S/C18H20N4O3S/c23-15-7-8-16(24)22(15)18-20-13-6-5-12(11-14(13)26-18)19-17(25)21-9-3-1-2-4-10-21/h5-6,11H,1-4,7-10H2,(H,19,25)
InChIKeyRJIYFSWHGUCRQF-UHFFFAOYSA-N
XLogP3.36
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide 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

(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 126136195
1-cyclopropyl-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126140188
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
CID 126142806
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea
CID 126148165
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
CID 126143751
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
CID 126143251
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea
CID 126154439
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 1278511
N-quinoxalin-6-ylpiperidine-1-carboxamide
CID 798080
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 110890733

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide?
The IUPAC name of N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide (CID 126152037) is N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide?
The canonical SMILES for N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide is O=C(Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)N1CCCCCC1.
What is the InChIKey of N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide?
The InChIKey is RJIYFSWHGUCRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c23-15-7-8-16(24)22(15)18-20-13-6-5-12(11-14(13)26-18)19-17(25)21-9-3-1-2-4-10-21/h5-6,11H,1-4,7-10H2,(H,19,25).
What are the key properties of N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide?
N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide is sourced from PubChem (CID 126152037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).