2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C16H10ClF3N4OS — CID 58958517

IUPAC2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1csc(Nc2cccnc2Cl)n1
InChIInChI=1S/C16H10ClF3N4OS/c17-13-11(2-1-7-21-13)23-15-24-12(8-26-15)14(25)22-10-5-3-9(4-6-10)16(18,19)20/h1-8H,(H,22,25)(H,23,24)
InChIKeyBHKLSYHPBKRPRQ-UHFFFAOYSA-N
MW398.80 g/mol
LogP5.21
Rot. Bonds4

About 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 58958517) has the molecular formula C16H10ClF3N4OS and a molecular weight of 398.80 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID58958517
Molecular FormulaC16H10ClF3N4OS
Molecular Weight398.80 g/mol
Exact Mass398.02
IUPAC Name2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1csc(Nc2cccnc2Cl)n1
InChIInChI=1S/C16H10ClF3N4OS/c17-13-11(2-1-7-21-13)23-15-24-12(8-26-15)14(25)22-10-5-3-9(4-6-10)16(18,19)20/h1-8H,(H,22,25)(H,23,24)
InChIKeyBHKLSYHPBKRPRQ-UHFFFAOYSA-N
XLogP5.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.80
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 58958518
N-(2-chloro-3-pyridinyl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90506088
2-(pyrimidin-2-ylamino)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 90505988
3-chloro-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118113315
N-phenyl-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90509789
3-chloro-N-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 122535159
2-amino-N-(2-chloro-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 62789087
N-(6-chloro-3-pyridinyl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90509919
2-chloro-3-fluoro-N-[4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 110860941
2-(aminomethyl)-N-(2-chloro-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66377243
2-[(4-chlorobenzoyl)amino]-N-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 16915105
2-anilino-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109313447

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 58958517) is 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1csc(Nc2cccnc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BHKLSYHPBKRPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4OS/c17-13-11(2-1-7-21-13)23-15-24-12(8-26-15)14(25)22-10-5-3-9(4-6-10)16(18,19)20/h1-8H,(H,22,25)(H,23,24).
What are the key properties of 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 398.80 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58958517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).