2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide

C21H17ClN4OS — CID 1313241

IUPAC2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide
SMILESCCc1nnc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)s1
InChIInChI=1S/C21H17ClN4OS/c1-3-17-25-26-21(28-17)24-20(27)18-12(2)19(13-8-10-14(22)11-9-13)23-16-7-5-4-6-15(16)18/h4-11H,3H2,1-2H3,(H,24,26,27)
InChIKeyWWPGWBQYDGWPME-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.53
Rot. Bonds4

About 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide

2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide (PubChem CID 1313241) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide
PubChem CID1313241
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide
SMILESCCc1nnc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)s1
InChIInChI=1S/C21H17ClN4OS/c1-3-17-25-26-21(28-17)24-20(27)18-12(2)19(13-8-10-14(22)11-9-13)23-16-7-5-4-6-15(16)18/h4-11H,3H2,1-2H3,(H,24,26,27)
InChIKeyWWPGWBQYDGWPME-UHFFFAOYSA-N
XLogP5.53
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide (CID 1313241) is 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide is CCc1nnc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)s1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide?
The InChIKey is WWPGWBQYDGWPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-3-17-25-26-21(28-17)24-20(27)18-12(2)19(13-8-10-14(22)11-9-13)23-16-7-5-4-6-15(16)18/h4-11H,3H2,1-2H3,(H,24,26,27).
What are the key properties of 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide?
2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 1313241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).