[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate

C26H29F3N4O6S2 — CID 123859359

About [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate

[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate (PubChem CID 123859359) has the molecular formula C26H29F3N4O6S2 and a molecular weight of 614.67 g/mol. Its IUPAC name is [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 123859359
• Molecular Formula: C26H29F3N4O6S2
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.15
• IUPAC Name: [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate
• SMILES: COc1ccc(-c2sc(NC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(OC)c(COC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C26H29F3N4O6S2/c1-15-22(40-25(31-15)32-18-7-5-4-6-8-18)16-9-10-20(37-2)21(12-16)41(35,36)33-19-11-17(23(38-3)30-13-19)14-39-24(34)26(27,28)29/h9-13,18,33H,4-8,14H2,1-3H3,(H,31,32)
• InChIKey: BQWYTQFGMKHYFZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 128.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate (CID 123859359) is [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate is COc1ccc(-c2sc(NC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(OC)c(COC(=O)C(F)(F)F)c1.

What is the InChIKey of [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate?

The InChIKey is BQWYTQFGMKHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O6S2/c1-15-22(40-25(31-15)32-18-7-5-4-6-8-18)16-9-10-20(37-2)21(12-16)41(35,36)33-19-11-17(23(38-3)30-13-19)14-39-24(34)26(27,28)29/h9-13,18,33H,4-8,14H2,1-3H3,(H,31,32).

What are the key properties of [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate?

[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 614.67 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-3-pyridinyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 123859359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).