2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

C29H23N3OS — CID 3920428

IUPAC2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C29H23N3OS/c33-28(32-29-31-25-12-6-7-13-27(25)34-29)23-18-26(30-24-11-5-4-10-22(23)24)21-16-14-20(15-17-21)19-8-2-1-3-9-19/h1-5,8-11,14-18H,6-7,12-13H2,(H,31,32,33)
InChIKeyNVCLWSFTIPUOSG-UHFFFAOYSA-N
MW461.59 g/mol
LogP7.16
Rot. Bonds4

About 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (PubChem CID 3920428) has the molecular formula C29H23N3OS and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
PubChem CID3920428
Molecular FormulaC29H23N3OS
Molecular Weight461.59 g/mol
Exact Mass461.16
IUPAC Name2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C29H23N3OS/c33-28(32-29-31-25-12-6-7-13-27(25)34-29)23-18-26(30-24-11-5-4-10-22(23)24)21-16-14-20(15-17-21)19-8-2-1-3-9-19/h1-5,8-11,14-18H,6-7,12-13H2,(H,31,32,33)
InChIKeyNVCLWSFTIPUOSG-UHFFFAOYSA-N
XLogP7.16
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 2353992
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 43018604
2-[(2-phenylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2380625
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 4609567
2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide
CID 4524436
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 16547130
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
2-phenyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)quinoline-4-carboxamide
CID 17497675

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (CID 3920428) is 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is NVCLWSFTIPUOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3OS/c33-28(32-29-31-25-12-6-7-13-27(25)34-29)23-18-26(30-24-11-5-4-10-22(23)24)21-16-14-20(15-17-21)19-8-2-1-3-9-19/h1-5,8-11,14-18H,6-7,12-13H2,(H,31,32,33).
What are the key properties of 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 3920428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).