2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide

C26H23F3N6O2S — CID 11497544

IUPAC2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(NC5CC5)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H23F3N6O2S/c1-14-3-4-19(10-21(14)34-24(37)22-11-30-25(38-22)33-18-5-6-18)32-23(36)16-7-17(26(27,28)29)9-20(8-16)35-12-15(2)31-13-35/h3-4,7-13,18H,5-6H2,1-2H3,(H,30,33)(H,32,36)(H,34,37)
InChIKeyULMSFCHBWDOKRA-UHFFFAOYSA-N
MW540.57 g/mol
LogP6.04
Rot. Bonds7

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

2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 11497544) has the molecular formula C26H23F3N6O2S and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID11497544
Molecular FormulaC26H23F3N6O2S
Molecular Weight540.57 g/mol
Exact Mass540.16
IUPAC Name2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(NC5CC5)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H23F3N6O2S/c1-14-3-4-19(10-21(14)34-24(37)22-11-30-25(38-22)33-18-5-6-18)32-23(36)16-7-17(26(27,28)29)9-20(8-16)35-12-15(2)31-13-35/h3-4,7-13,18H,5-6H2,1-2H3,(H,30,33)(H,32,36)(H,34,37)
InChIKeyULMSFCHBWDOKRA-UHFFFAOYSA-N
XLogP6.04
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide (CID 11497544) is 2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(NC5CC5)s4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ULMSFCHBWDOKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2S/c1-14-3-4-19(10-21(14)34-24(37)22-11-30-25(38-22)33-18-5-6-18)32-23(36)16-7-17(26(27,28)29)9-20(8-16)35-12-15(2)31-13-35/h3-4,7-13,18H,5-6H2,1-2H3,(H,30,33)(H,32,36)(H,34,37).
What are the key properties of 2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11497544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).