N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide

C22H20N4OS — CID 1186276

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIInChI=1S/C22H20N4OS/c1-14(2)12-20-25-26-22(28-20)24-21(27)17-13-19(15-8-4-3-5-9-15)23-18-11-7-6-10-16(17)18/h3-11,13-14H,12H2,1-2H3,(H,24,26,27)
InChIKeyVGVCQFUBUPMJIU-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.20
Rot. Bonds5

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 1186276) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
PubChem CID1186276
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIInChI=1S/C22H20N4OS/c1-14(2)12-20-25-26-22(28-20)24-21(27)17-13-19(15-8-4-3-5-9-15)23-18-11-7-6-10-16(17)18/h3-11,13-14H,12H2,1-2H3,(H,24,26,27)
InChIKeyVGVCQFUBUPMJIU-UHFFFAOYSA-N
XLogP5.20
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide
CID 4379471
2,3-diethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 4884038
2-(2,4-dimethylphenyl)-N-(1H-tetraazol-5-yl)-4-quinolinecarboxamide
CID 845043
8-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 1261743
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide
CID 2091388
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-quinolinecarboxamide
CID 2121796
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-quinolinecarboxamide
CID 2441420
2,3-diethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 2446271
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 2475450
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-phenyl-4-quinolinecarboxamide
CID 2914673
N-(5-propyl-1,3,4-thiadiazol-2-yl)-9-acridinamine
CID 2945039
N-(5-neopentyl-1,3,4-thiadiazol-2-yl)-2-phenyl-4-quinolinecarboxamide
CID 4615861

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide (CID 1186276) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide is CC(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
The InChIKey is VGVCQFUBUPMJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-14(2)12-20-25-26-22(28-20)24-21(27)17-13-19(15-8-4-3-5-9-15)23-18-11-7-6-10-16(17)18/h3-11,13-14H,12H2,1-2H3,(H,24,26,27).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 388.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 1186276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).