N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide

C22H22F3N5O3S — CID 67432019

About N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide

N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 67432019) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 67432019
• Molecular Formula: C22H22F3N5O3S
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.14
• IUPAC Name: N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N(C)CCC3OCCO3)s2)c1
• InChI: InChI=1S/C22H22F3N5O3S/c1-13-9-14(11-15(10-13)28-21-26-5-3-17(29-21)22(23,24)25)16-12-27-19(34-16)20(31)30(2)6-4-18-32-7-8-33-18/h3,5,9-12,18H,4,6-8H2,1-2H3,(H,26,28,29)
• InChIKey: QIMCNXTVRUGKIZ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide (CID 67432019) is N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N(C)CCC3OCCO3)s2)c1.

What is the InChIKey of N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide?

The InChIKey is QIMCNXTVRUGKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-13-9-14(11-15(10-13)28-21-26-5-3-17(29-21)22(23,24)25)16-12-27-19(34-16)20(31)30(2)6-4-18-32-7-8-33-18/h3,5,9-12,18H,4,6-8H2,1-2H3,(H,26,28,29).

What are the key properties of N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide?

N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 67432019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).