N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide

C21H23ClN4O2S — CID 53328359

IUPACN-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide
SMILESCC(=O)N1N=C(N(C(C)=O)C2CCCC2)SC1c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-12-7-6-8-15-11-17(19(22)23-18(12)15)20-26(14(3)28)24-21(29-20)25(13(2)27)16-9-4-5-10-16/h6-8,11,16,20H,4-5,9-10H2,1-3H3
InChIKeyPGXSZMLRGZZGFE-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.85
Rot. Bonds2

About N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide

N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide (PubChem CID 53328359) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide
PubChem CID53328359
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide
SMILESCC(=O)N1N=C(N(C(C)=O)C2CCCC2)SC1c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-12-7-6-8-15-11-17(19(22)23-18(12)15)20-26(14(3)28)24-21(29-20)25(13(2)27)16-9-4-5-10-16/h6-8,11,16,20H,4-5,9-10H2,1-3H3
InChIKeyPGXSZMLRGZZGFE-UHFFFAOYSA-N
XLogP4.85
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide?
The IUPAC name of N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide (CID 53328359) is N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide.
What is the SMILES notation for N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide?
The canonical SMILES for N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide is CC(=O)N1N=C(N(C(C)=O)C2CCCC2)SC1c1cc2cccc(C)c2nc1Cl.
What is the InChIKey of N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide?
The InChIKey is PGXSZMLRGZZGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-12-7-6-8-15-11-17(19(22)23-18(12)15)20-26(14(3)28)24-21(29-20)25(13(2)27)16-9-4-5-10-16/h6-8,11,16,20H,4-5,9-10H2,1-3H3.
What are the key properties of N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide?
N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide has a molecular weight of 430.96 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-(2-chloro-8-methylquinolin-3-yl)-2H-1,3,4-thiadiazol-5-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 53328359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).