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

C25H23F3N4O3S2 — CID 59210185

IUPAC2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)NC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C25H23F3N4O3S2/c1-15(33)29-24(36)32-12-10-17(11-13-32)23-31-21(14-37-23)22(34)30-20-5-3-2-4-19(20)16-6-8-18(9-7-16)35-25(26,27)28/h2-9,14,17H,10-13H2,1H3,(H,30,34)(H,29,33,36)
InChIKeyYBRDZLPZKIKADC-UHFFFAOYSA-N
MW548.61 g/mol
LogP5.56
Rot. Bonds5

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

2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59210185) has the molecular formula C25H23F3N4O3S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59210185
Molecular FormulaC25H23F3N4O3S2
Molecular Weight548.61 g/mol
Exact Mass548.12
IUPAC Name2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)NC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C25H23F3N4O3S2/c1-15(33)29-24(36)32-12-10-17(11-13-32)23-31-21(14-37-23)22(34)30-20-5-3-2-4-19(20)16-6-8-18(9-7-16)35-25(26,27)28/h2-9,14,17H,10-13H2,1H3,(H,30,34)(H,29,33,36)
InChIKeyYBRDZLPZKIKADC-UHFFFAOYSA-N
XLogP5.56
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 89090233
2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208769
2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 90742967
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59209290
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
N-[2-(4-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59210285
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208980
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208989

Frequently Asked Questions

What is the IUPAC name of 2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59210185) is 2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is CC(=O)NC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of 2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YBRDZLPZKIKADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S2/c1-15(33)29-24(36)32-12-10-17(11-13-32)23-31-21(14-37-23)22(34)30-20-5-3-2-4-19(20)16-6-8-18(9-7-16)35-25(26,27)28/h2-9,14,17H,10-13H2,1H3,(H,30,34)(H,29,33,36).
What are the key properties of 2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59210185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).