2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide

C24H21F3N6O2S — CID 11713268

IUPAC2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
SMILESCNc1ncc(C(=O)Nc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)s1
InChIInChI=1S/C24H21F3N6O2S/c1-13-4-5-15(6-19(13)32-22(35)20-10-29-23(28-3)36-20)21(34)31-17-7-16(24(25,26)27)8-18(9-17)33-11-14(2)30-12-33/h4-12H,1-3H3,(H,28,29)(H,31,34)(H,32,35)
InChIKeyUFUIYMOEYRIZDC-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.51
Rot. Bonds6

About 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide

2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 11713268) has the molecular formula C24H21F3N6O2S and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID11713268
Molecular FormulaC24H21F3N6O2S
Molecular Weight514.53 g/mol
Exact Mass514.14
IUPAC Name2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
SMILESCNc1ncc(C(=O)Nc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)s1
InChIInChI=1S/C24H21F3N6O2S/c1-13-4-5-15(6-19(13)32-22(35)20-10-29-23(28-3)36-20)21(34)31-17-7-16(24(25,26)27)8-18(9-17)33-11-14(2)30-12-33/h4-12H,1-3H3,(H,28,29)(H,31,34)(H,32,35)
InChIKeyUFUIYMOEYRIZDC-UHFFFAOYSA-N
XLogP5.51
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide (CID 11713268) is 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide is CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)s1.
What is the InChIKey of 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is UFUIYMOEYRIZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2S/c1-13-4-5-15(6-19(13)32-22(35)20-10-29-23(28-3)36-20)21(34)31-17-7-16(24(25,26)27)8-18(9-17)33-11-14(2)30-12-33/h4-12H,1-3H3,(H,28,29)(H,31,34)(H,32,35).
What are the key properties of 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide?
2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11713268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).