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

C23H22N4OS — CID 4615861

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIInChI=1S/C23H22N4OS/c1-23(2,3)14-20-26-27-22(29-20)25-21(28)17-13-19(15-9-5-4-6-10-15)24-18-12-8-7-11-16(17)18/h4-13H,14H2,1-3H3,(H,25,27,28)
InChIKeyXRNLDUMKKYMNCR-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.59
Rot. Bonds4

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

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 4615861) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
PubChem CID4615861
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIInChI=1S/C23H22N4OS/c1-23(2,3)14-20-26-27-22(29-20)25-21(28)17-13-19(15-9-5-4-6-10-15)24-18-12-8-7-11-16(17)18/h4-13H,14H2,1-3H3,(H,25,27,28)
InChIKeyXRNLDUMKKYMNCR-UHFFFAOYSA-N
XLogP5.59
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.59
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
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
CID 1186276
8-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 1261743
4-tert-Butyl-N-[5-(1H-indol-3-ylmethyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1401180
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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide (CID 4615861) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide is CC(C)(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
The InChIKey is XRNLDUMKKYMNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-23(2,3)14-20-26-27-22(29-20)25-21(28)17-13-19(15-9-5-4-6-10-15)24-18-12-8-7-11-16(17)18/h4-13H,14H2,1-3H3,(H,25,27,28).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 4615861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).