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

C29H27F3N4O3S — CID 142487238

IUPAC2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCCc1cnc(NC(=O)c2cnc(/C(C)=N/C(c3ccc(OC)cc3)c3ccc(OC)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C29H27F3N4O3S/c1-5-18-15-33-25(14-23(18)29(30,31)32)36-27(37)24-16-34-28(40-24)17(2)35-26(19-6-10-21(38-3)11-7-19)20-8-12-22(39-4)13-9-20/h6-16,26H,5H2,1-4H3,(H,33,36,37)/b35-17+
InChIKeyMMABZQUKFWLYFT-XJECJHNESA-N
MW568.62 g/mol
LogP6.99
Rot. Bonds9

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

2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 142487238) has the molecular formula C29H27F3N4O3S and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID142487238
Molecular FormulaC29H27F3N4O3S
Molecular Weight568.62 g/mol
Exact Mass568.18
IUPAC Name2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCCc1cnc(NC(=O)c2cnc(/C(C)=N/C(c3ccc(OC)cc3)c3ccc(OC)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C29H27F3N4O3S/c1-5-18-15-33-25(14-23(18)29(30,31)32)36-27(37)24-16-34-28(40-24)17(2)35-26(19-6-10-21(38-3)11-7-19)20-8-12-22(39-4)13-9-20/h6-16,26H,5H2,1-4H3,(H,33,36,37)/b35-17+
InChIKeyMMABZQUKFWLYFT-XJECJHNESA-N
XLogP6.99
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 142487238) is 2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CCc1cnc(NC(=O)c2cnc(/C(C)=N/C(c3ccc(OC)cc3)c3ccc(OC)cc3)s2)cc1C(F)(F)F.
What is the InChIKey of 2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is MMABZQUKFWLYFT-XJECJHNESA-N. The full InChI is InChI=1S/C29H27F3N4O3S/c1-5-18-15-33-25(14-23(18)29(30,31)32)36-27(37)24-16-34-28(40-24)17(2)35-26(19-6-10-21(38-3)11-7-19)20-8-12-22(39-4)13-9-20/h6-16,26H,5H2,1-4H3,(H,33,36,37)/b35-17+.
What are the key properties of 2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 568.62 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[bis(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-N-[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 142487238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).