2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C27H30F3N3O2S — CID 59210108

IUPAC2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1cccc(C(F)(F)F)c1)c1csc(C2CCN(CCCCCO)CC2)n1
InChIInChI=1S/C27H30F3N3O2S/c28-27(29,30)21-8-6-7-20(17-21)22-9-2-3-10-23(22)31-25(35)24-18-36-26(32-24)19-11-14-33(15-12-19)13-4-1-5-16-34/h2-3,6-10,17-19,34H,1,4-5,11-16H2,(H,31,35)
InChIKeyMUANMBVASUIIID-UHFFFAOYSA-N
MW517.62 g/mol
LogP6.42
Rot. Bonds9

About 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59210108) has the molecular formula C27H30F3N3O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59210108
Molecular FormulaC27H30F3N3O2S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC Name2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1cccc(C(F)(F)F)c1)c1csc(C2CCN(CCCCCO)CC2)n1
InChIInChI=1S/C27H30F3N3O2S/c28-27(29,30)21-8-6-7-20(17-21)22-9-2-3-10-23(22)31-25(35)24-18-36-26(32-24)19-11-14-33(15-12-19)13-4-1-5-16-34/h2-3,6-10,17-19,34H,1,4-5,11-16H2,(H,31,35)
InChIKeyMUANMBVASUIIID-UHFFFAOYSA-N
XLogP6.42
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-phenylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982576
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983158
2-[1-[(Z)-3-pyridin-4-ylprop-2-enyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208792
2-[1-(butylcarbamoyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 70908059
butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209500
2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59210289
2-[1-(2-hydroxyhexanoyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59209391
ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208834
methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate
CID 59208831
methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 142982963
N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89200240
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982584

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59210108) is 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1-c1cccc(C(F)(F)F)c1)c1csc(C2CCN(CCCCCO)CC2)n1.
What is the InChIKey of 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MUANMBVASUIIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O2S/c28-27(29,30)21-8-6-7-20(17-21)22-9-2-3-10-23(22)31-25(35)24-18-36-26(32-24)19-11-14-33(15-12-19)13-4-1-5-16-34/h2-3,6-10,17-19,34H,1,4-5,11-16H2,(H,31,35).
What are the key properties of 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59210108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).