N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide

C19H16F3N5O2S — CID 176510179

IUPACN-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2ncsc2C(F)(F)F)c1
InChIInChI=1S/C19H16F3N5O2S/c1-10-5-3-4-6-12(10)26-16-13(7-11(8-24-16)17(28)23-2)27-18(29)14-15(19(20,21)22)30-9-25-14/h3-9H,1-2H3,(H,23,28)(H,24,26)(H,27,29)
InChIKeyCGELELYKSYVSEY-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.22
Rot. Bonds5

About N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide

N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide (PubChem CID 176510179) has the molecular formula C19H16F3N5O2S and a molecular weight of 435.43 g/mol. Its IUPAC name is N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
PubChem CID176510179
Molecular FormulaC19H16F3N5O2S
Molecular Weight435.43 g/mol
Exact Mass435.10
IUPAC NameN-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2ncsc2C(F)(F)F)c1
InChIInChI=1S/C19H16F3N5O2S/c1-10-5-3-4-6-12(10)26-16-13(7-11(8-24-16)17(28)23-2)27-18(29)14-15(19(20,21)22)30-9-25-14/h3-9H,1-2H3,(H,23,28)(H,24,26)(H,27,29)
InChIKeyCGELELYKSYVSEY-UHFFFAOYSA-N
XLogP4.22
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide (CID 176510179) is N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide is CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2ncsc2C(F)(F)F)c1.
What is the InChIKey of N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CGELELYKSYVSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2S/c1-10-5-3-4-6-12(10)26-16-13(7-11(8-24-16)17(28)23-2)27-18(29)14-15(19(20,21)22)30-9-25-14/h3-9H,1-2H3,(H,23,28)(H,24,26)(H,27,29).
What are the key properties of N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 176510179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).