N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide

C20H15F6N5OS2 — CID 6915709

IUPACN-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2cscn2)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6N5OS2/c1-10(11-4-12(19(21,22)23)6-13(5-11)20(24,25)26)29-18(33)30-14-2-3-16(27-7-14)31-17(32)15-8-34-9-28-15/h2-10H,1H3,(H,27,31,32)(H2,29,30,33)
InChIKeyYYLROCOWYKXSDJ-UHFFFAOYSA-N
MW519.50 g/mol
LogP5.88
Rot. Bonds5

About N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide

N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 6915709) has the molecular formula C20H15F6N5OS2 and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID6915709
Molecular FormulaC20H15F6N5OS2
Molecular Weight519.50 g/mol
Exact Mass519.06
IUPAC NameN-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2cscn2)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6N5OS2/c1-10(11-4-12(19(21,22)23)6-13(5-11)20(24,25)26)29-18(33)30-14-2-3-16(27-7-14)31-17(32)15-8-34-9-28-15/h2-10H,1H3,(H,27,31,32)(H2,29,30,33)
InChIKeyYYLROCOWYKXSDJ-UHFFFAOYSA-N
XLogP5.88
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 141025170
N-[5-[1-[4-chloro-3-(trifluoromethyl)phenyl]ethylcarbamoylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 141025171
N-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 84554131
N-[5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 90144191
N-(5-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 63235854
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 74223854
(2S)-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 146871892
1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea
CID 100564008
2-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyridine-2,6-dicarboxamide
CID 122364413
N-[6-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]-1H-imidazol-5-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 90149497
methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate
CID 171791978

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide (CID 6915709) is N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide is CC(NC(=S)Nc1ccc(NC(=O)c2cscn2)nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YYLROCOWYKXSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5OS2/c1-10(11-4-12(19(21,22)23)6-13(5-11)20(24,25)26)29-18(33)30-14-2-3-16(27-7-14)31-17(32)15-8-34-9-28-15/h2-10H,1H3,(H,27,31,32)(H2,29,30,33).
What are the key properties of N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide?
N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 6915709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).