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

C27H31F2N3OS2 — CID 142983158

IUPACN-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCSCCCN1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(C)(F)F)c3)cs2)CC1
InChIInChI=1S/C27H31F2N3OS2/c1-27(28,29)21-8-5-7-20(17-21)22-9-3-4-10-23(22)30-25(33)24-18-35-26(31-24)19-11-14-32(15-12-19)13-6-16-34-2/h3-5,7-10,17-19H,6,11-16H2,1-2H3,(H,30,33)
InChIKeyVOQDGKLOLLIOFI-UHFFFAOYSA-N
MW515.70 g/mol
LogP7.11
Rot. Bonds9

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

N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 142983158) has the molecular formula C27H31F2N3OS2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID142983158
Molecular FormulaC27H31F2N3OS2
Molecular Weight515.70 g/mol
Exact Mass515.19
IUPAC NameN-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCSCCCN1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(C)(F)F)c3)cs2)CC1
InChIInChI=1S/C27H31F2N3OS2/c1-27(28,29)21-8-5-7-20(17-21)22-9-3-4-10-23(22)30-25(33)24-18-35-26(31-24)19-11-14-32(15-12-19)13-6-16-34-2/h3-5,7-10,17-19H,6,11-16H2,1-2H3,(H,30,33)
InChIKeyVOQDGKLOLLIOFI-UHFFFAOYSA-N
XLogP7.11
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 57.11
H-Bond Donors ≤ 51
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
2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59210108
N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89200240
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-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982584
ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
CID 142982709
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-(2-hydroxyhexanoyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59209391
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-[(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-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 89373735

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 142983158) is N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)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-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CSCCCN1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(C)(F)F)c3)cs2)CC1.
What is the InChIKey of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is VOQDGKLOLLIOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3OS2/c1-27(28,29)21-8-5-7-20(17-21)22-9-3-4-10-23(22)30-25(33)24-18-35-26(31-24)19-11-14-32(15-12-19)13-6-16-34-2/h3-5,7-10,17-19H,6,11-16H2,1-2H3,(H,30,33).
What are the key properties of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 7.11, 9 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-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142983158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).