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

C29H36FN3OS — CID 59209602

IUPAC2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(CC)CN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C29H36FN3OS/c1-3-5-8-21(4-2)19-33-17-15-23(16-18-33)29-32-27(20-35-29)28(34)31-26-10-7-6-9-25(26)22-11-13-24(30)14-12-22/h6-7,9-14,20-21,23H,3-5,8,15-19H2,1-2H3,(H,31,34)
InChIKeySVPIDOWOELMAFY-UHFFFAOYSA-N
MW493.69 g/mol
LogP7.60
Rot. Bonds10

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

2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59209602) has the molecular formula C29H36FN3OS and a molecular weight of 493.69 g/mol. Its IUPAC name is 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59209602
Molecular FormulaC29H36FN3OS
Molecular Weight493.69 g/mol
Exact Mass493.26
IUPAC Name2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(CC)CN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C29H36FN3OS/c1-3-5-8-21(4-2)19-33-17-15-23(16-18-33)29-32-27(20-35-29)28(34)31-26-10-7-6-9-25(26)22-11-13-24(30)14-12-22/h6-7,9-14,20-21,23H,3-5,8,15-19H2,1-2H3,(H,31,34)
InChIKeySVPIDOWOELMAFY-UHFFFAOYSA-N
XLogP7.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59210285
N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-hydroxyhexanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209015
N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209712
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(2-methylbutyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209829
N-[2-(4-fluorophenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209865
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209656
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
N-[2-(4-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
N-[2-(4-fluorophenyl)phenyl]-2-(1-pent-4-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209028
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209730
butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209675
N-[2-(4-aminophenyl)phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89200240

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide (CID 59209602) is 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide is CCCCC(CC)CN1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SVPIDOWOELMAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3OS/c1-3-5-8-21(4-2)19-33-17-15-23(16-18-33)29-32-27(20-35-29)28(34)31-26-10-7-6-9-25(26)22-11-13-24(30)14-12-22/h6-7,9-14,20-21,23H,3-5,8,15-19H2,1-2H3,(H,31,34).
What are the key properties of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 493.69 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).