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

C31H30F2N4O2S — CID 142983250

IUPACN-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(F)(F)c1cccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCc4cccnc4)CC3)n2)c1
InChIInChI=1S/C31H30F2N4O2S/c1-31(32,33)24-8-4-7-23(18-24)25-9-2-3-10-26(25)35-29(39)27-20-40-30(36-27)22-13-16-37(17-14-22)28(38)12-11-21-6-5-15-34-19-21/h2-10,15,18-20,22H,11-14,16-17H2,1H3,(H,35,39)
InChIKeyUNEJUVGCZYQCOS-UHFFFAOYSA-N
MW560.67 g/mol
LogP6.91
Rot. Bonds8

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

N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 142983250) has the molecular formula C31H30F2N4O2S and a molecular weight of 560.67 g/mol. Its IUPAC name is N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID142983250
Molecular FormulaC31H30F2N4O2S
Molecular Weight560.67 g/mol
Exact Mass560.21
IUPAC NameN-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(F)(F)c1cccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCc4cccnc4)CC3)n2)c1
InChIInChI=1S/C31H30F2N4O2S/c1-31(32,33)24-8-4-7-23(18-24)25-9-2-3-10-26(25)35-29(39)27-20-40-30(36-27)22-13-16-37(17-14-22)28(38)12-11-21-6-5-15-34-19-21/h2-10,15,18-20,22H,11-14,16-17H2,1H3,(H,35,39)
InChIKeyUNEJUVGCZYQCOS-UHFFFAOYSA-N
XLogP6.91
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982584
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
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-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-phenylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982576
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208978
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983158
ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
CID 142982709
ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208834
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-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 142983250) is N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(F)(F)c1cccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCc4cccnc4)CC3)n2)c1.
What is the InChIKey of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UNEJUVGCZYQCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O2S/c1-31(32,33)24-8-4-7-23(18-24)25-9-2-3-10-26(25)35-29(39)27-20-40-30(36-27)22-13-16-37(17-14-22)28(38)12-11-21-6-5-15-34-19-21/h2-10,15,18-20,22H,11-14,16-17H2,1H3,(H,35,39).
What are the key properties of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 560.67 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142983250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).