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

C28H30F3N5O2S — CID 59208978

IUPAC2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1csc(C2CCN(C(=O)CCc3cccnc3)CC2)n1
InChIInChI=1S/C28H30F3N5O2S/c29-28(30,31)21-6-7-24(35-12-1-2-13-35)22(16-21)33-26(38)23-18-39-27(34-23)20-9-14-36(15-10-20)25(37)8-5-19-4-3-11-32-17-19/h3-4,6-7,11,16-18,20H,1-2,5,8-10,12-15H2,(H,33,38)
InChIKeyVQTSUHOKLCIADT-UHFFFAOYSA-N
MW557.64 g/mol
LogP5.75
Rot. Bonds7

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

2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59208978) has the molecular formula C28H30F3N5O2S and a molecular weight of 557.64 g/mol. Its IUPAC name is 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59208978
Molecular FormulaC28H30F3N5O2S
Molecular Weight557.64 g/mol
Exact Mass557.21
IUPAC Name2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1csc(C2CCN(C(=O)CCc3cccnc3)CC2)n1
InChIInChI=1S/C28H30F3N5O2S/c29-28(30,31)21-6-7-24(35-12-1-2-13-35)22(16-21)33-26(38)23-18-39-27(34-23)20-9-14-36(15-10-20)25(37)8-5-19-4-3-11-32-17-19/h3-4,6-7,11,16-18,20H,1-2,5,8-10,12-15H2,(H,33,38)
InChIKeyVQTSUHOKLCIADT-UHFFFAOYSA-N
XLogP5.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208943
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3H-pyrrole-5-carboxamide
CID 71026003
2-[1-[3-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)propanoyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 91177516
2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209872
2-[1-(ethylcarbamoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209198
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983250
2-(1-propylpiperidin-4-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209691
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 71026134
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 71026093
2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59210289
2-[1-[2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexanoyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 89090241
2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209560

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 59208978) is 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1csc(C2CCN(C(=O)CCc3cccnc3)CC2)n1.
What is the InChIKey of 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VQTSUHOKLCIADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2S/c29-28(30,31)21-6-7-24(35-12-1-2-13-35)22(16-21)33-26(38)23-18-39-27(34-23)20-9-14-36(15-10-20)25(37)8-5-19-4-3-11-32-17-19/h3-4,6-7,11,16-18,20H,1-2,5,8-10,12-15H2,(H,33,38).
What are the key properties of 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).