N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

C18H19N5O2S2 — CID 509426

IUPACN-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCCCN2CCCC2=O)s1)c1cc2ccccc2s1
InChIInChI=1S/C18H19N5O2S2/c24-15-7-3-9-23(15)10-4-8-19-17-21-22-18(27-17)20-16(25)14-11-12-5-1-2-6-13(12)26-14/h1-2,5-6,11H,3-4,7-10H2,(H,19,21)(H,20,22,25)
InChIKeyGEFSKVMAKWPXMD-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.43
Rot. Bonds7

About N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 509426) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID509426
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC NameN-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCCCN2CCCC2=O)s1)c1cc2ccccc2s1
InChIInChI=1S/C18H19N5O2S2/c24-15-7-3-9-23(15)10-4-8-19-17-21-22-18(27-17)20-16(25)14-11-12-5-1-2-6-13(12)26-14/h1-2,5-6,11H,3-4,7-10H2,(H,19,21)(H,20,22,25)
InChIKeyGEFSKVMAKWPXMD-UHFFFAOYSA-N
XLogP3.43
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 509426) is N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(NCCCN2CCCC2=O)s1)c1cc2ccccc2s1.
What is the InChIKey of N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is GEFSKVMAKWPXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c24-15-7-3-9-23(15)10-4-8-19-17-21-22-18(27-17)20-16(25)14-11-12-5-1-2-6-13(12)26-14/h1-2,5-6,11H,3-4,7-10H2,(H,19,21)(H,20,22,25).
What are the key properties of N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 401.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 509426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).