N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide

C30H27F3N4O2S — CID 25122848

IUPACN-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1cccc(C(F)(F)F)c1)c1cccc2cccnc12
InChIInChI=1S/C30H27F3N4O2S/c31-30(32,33)21-9-3-7-20(16-21)26-25(36-28(40-26)19-12-13-19)29(39)37-15-2-1-10-22(37)17-35-27(38)23-11-4-6-18-8-5-14-34-24(18)23/h3-9,11,14,16,19,22H,1-2,10,12-13,15,17H2,(H,35,38)/t22-/m0/s1
InChIKeyZOIXRYHXAWAKRJ-QFIPXVFZSA-N
MW564.63 g/mol
LogP6.68
Rot. Bonds6

About N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 25122848) has the molecular formula C30H27F3N4O2S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID25122848
Molecular FormulaC30H27F3N4O2S
Molecular Weight564.63 g/mol
Exact Mass564.18
IUPAC NameN-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1cccc(C(F)(F)F)c1)c1cccc2cccnc12
InChIInChI=1S/C30H27F3N4O2S/c31-30(32,33)21-9-3-7-20(16-21)26-25(36-28(40-26)19-12-13-19)29(39)37-15-2-1-10-22(37)17-35-27(38)23-11-4-6-18-8-5-14-34-24(18)23/h3-9,11,14,16,19,22H,1-2,10,12-13,15,17H2,(H,35,38)/t22-/m0/s1
InChIKeyZOIXRYHXAWAKRJ-QFIPXVFZSA-N
XLogP6.68
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]naphthalene-1-carboxamide
CID 140553059
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide
CID 91046051
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 25121757
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 25121765
3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 25120004
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 91342643
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide
CID 25121059
N-[[5,5-difluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 71715391
N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
CID 67081607
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25119659
[2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 158330862
N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]quinoline-8-carboxamide
CID 10163381

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 25122848) is N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide is O=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1cccc(C(F)(F)F)c1)c1cccc2cccnc12.
What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is ZOIXRYHXAWAKRJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H27F3N4O2S/c31-30(32,33)21-9-3-7-20(16-21)26-25(36-28(40-26)19-12-13-19)29(39)37-15-2-1-10-22(37)17-35-27(38)23-11-4-6-18-8-5-14-34-24(18)23/h3-9,11,14,16,19,22H,1-2,10,12-13,15,17H2,(H,35,38)/t22-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 25122848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).