N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide

C23H22N4OS — CID 2162917

IUPACN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIInChI=1S/C23H22N4OS/c1-3-15(4-2)22-26-27-23(29-22)25-21(28)18-14-20(16-10-6-5-7-11-16)24-19-13-9-8-12-17(18)19/h5-15H,3-4H2,1-2H3,(H,25,27,28)
InChIKeyANGNHBHLMJXGMV-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.91
Rot. Bonds6

About N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide

N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide (PubChem CID 2162917) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide
PubChem CID2162917
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIInChI=1S/C23H22N4OS/c1-3-15(4-2)22-26-27-23(29-22)25-21(28)18-14-20(16-10-6-5-7-11-16)24-19-13-9-8-12-17(18)19/h5-15H,3-4H2,1-2H3,(H,25,27,28)
InChIKeyANGNHBHLMJXGMV-UHFFFAOYSA-N
XLogP5.91
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide (CID 2162917) is N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide is CCC(CC)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1.
What is the InChIKey of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide?
The InChIKey is ANGNHBHLMJXGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-3-15(4-2)22-26-27-23(29-22)25-21(28)18-14-20(16-10-6-5-7-11-16)24-19-13-9-8-12-17(18)19/h5-15H,3-4H2,1-2H3,(H,25,27,28).
What are the key properties of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide?
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 2162917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).