2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide

C26H24F3N7O2S — CID 175673026

IUPAC2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Nc2ncc(-c3ncc(C(=O)Nc4ccc(N5CCNCC5)cc4)s3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H24F3N7O2S/c1-38-19-8-4-17(5-9-19)34-25-32-14-20(22(35-25)26(27,28)29)24-31-15-21(39-24)23(37)33-16-2-6-18(7-3-16)36-12-10-30-11-13-36/h2-9,14-15,30H,10-13H2,1H3,(H,33,37)(H,32,34,35)
InChIKeyXLYKVRXUECESNL-UHFFFAOYSA-N
MW555.59 g/mol
LogP5.03
Rot. Bonds7

About 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide

2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 175673026) has the molecular formula C26H24F3N7O2S and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID175673026
Molecular FormulaC26H24F3N7O2S
Molecular Weight555.59 g/mol
Exact Mass555.17
IUPAC Name2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Nc2ncc(-c3ncc(C(=O)Nc4ccc(N5CCNCC5)cc4)s3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H24F3N7O2S/c1-38-19-8-4-17(5-9-19)34-25-32-14-20(22(35-25)26(27,28)29)24-31-15-21(39-24)23(37)33-16-2-6-18(7-3-16)36-12-10-30-11-13-36/h2-9,14-15,30H,10-13H2,1H3,(H,33,37)(H,32,34,35)
InChIKeyXLYKVRXUECESNL-UHFFFAOYSA-N
XLogP5.03
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide (CID 175673026) is 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide is COc1ccc(Nc2ncc(-c3ncc(C(=O)Nc4ccc(N5CCNCC5)cc4)s3)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XLYKVRXUECESNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O2S/c1-38-19-8-4-17(5-9-19)34-25-32-14-20(22(35-25)26(27,28)29)24-31-15-21(39-24)23(37)33-16-2-6-18(7-3-16)36-12-10-30-11-13-36/h2-9,14-15,30H,10-13H2,1H3,(H,33,37)(H,32,34,35).
What are the key properties of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide?
2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175673026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).