N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide

C30H30ClF3N8O3S — CID 145315452

About N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide

N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide (PubChem CID 145315452) has the molecular formula C30H30ClF3N8O3S and a molecular weight of 675.14 g/mol. Its IUPAC name is N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide
• PubChem CID: 145315452
• Molecular Formula: C30H30ClF3N8O3S
• Molecular Weight: 675.14 g/mol
• Exact Mass: 674.18
• IUPAC Name: N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide
• SMILES: Cc1nc(Nc2cnc(C(=O)Nc3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C30H30ClF3N8O3S/c1-17-3-5-20(38-27(44)19-4-6-22(31)21(13-19)30(32,33)34)14-23(17)39-28(45)29-35-16-26(46-29)40-24-15-25(37-18(2)36-24)42-9-7-41(8-10-42)11-12-43/h3-6,13-16,43H,7-12H2,1-2H3,(H,38,44)(H,39,45)(H,36,37,40)
• InChIKey: PVNBEFMXKNVBIY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 135.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.14
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide (CID 145315452) is N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide is Cc1nc(Nc2cnc(C(=O)Nc3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1.

What is the InChIKey of N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide?

The InChIKey is PVNBEFMXKNVBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N8O3S/c1-17-3-5-20(38-27(44)19-4-6-22(31)21(13-19)30(32,33)34)14-23(17)39-28(45)29-35-16-26(46-29)40-24-15-25(37-18(2)36-24)42-9-7-41(8-10-42)11-12-43/h3-6,13-16,43H,7-12H2,1-2H3,(H,38,44)(H,39,45)(H,36,37,40).

What are the key properties of N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide?

N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide has a molecular weight of 675.14 g/mol, XLogP of 5.58, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 145315452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).