2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C13H12ClF3N4OP2S — CID 175623963

IUPAC2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(=NC(P)P)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C13H12ClF3N4OP2S/c1-5(20-12(23)24)11-19-4-8(25-11)10(22)21-9-2-6(13(15,16)17)7(14)3-18-9/h2-4,12H,23-24H2,1H3,(H,18,21,22)
InChIKeyHFWMURYFHPGPTD-UHFFFAOYSA-N
MW426.73 g/mol
LogP4.31
Rot. Bonds4

About 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 175623963) has the molecular formula C13H12ClF3N4OP2S and a molecular weight of 426.73 g/mol. Its IUPAC name is 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID175623963
Molecular FormulaC13H12ClF3N4OP2S
Molecular Weight426.73 g/mol
Exact Mass425.98
IUPAC Name2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(=NC(P)P)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C13H12ClF3N4OP2S/c1-5(20-12(23)24)11-19-4-8(25-11)10(22)21-9-2-6(13(15,16)17)7(14)3-18-9/h2-4,12H,23-24H2,1H3,(H,18,21,22)
InChIKeyHFWMURYFHPGPTD-UHFFFAOYSA-N
XLogP4.31
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.73
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 89433948
2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-amino-1-phenylethanone;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-(C-methyl-N-phenacylcarbonimidoyl)-1,3-thiazole-5-carboxamide;methanol
CID 161126176
2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 142487238
4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide
CID 76568912
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 129090581
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(2,3-diethylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 77453797
2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 162600545
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25151251
2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 77453971
2-[4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 148793394
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 159455849
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 147523393

Frequently Asked Questions

What is the IUPAC name of 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 175623963) is 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(=NC(P)P)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is HFWMURYFHPGPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4OP2S/c1-5(20-12(23)24)11-19-4-8(25-11)10(22)21-9-2-6(13(15,16)17)7(14)3-18-9/h2-4,12H,23-24H2,1H3,(H,18,21,22).
What are the key properties of 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 426.73 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[bis(phosphanyl)methyl]-C-methylcarbonimidoyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175623963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).