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

C26H28ClF3N4O5S2 — CID 123713601

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

[2-chloro-5-[[5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate (PubChem CID 123713601) has the molecular formula C26H28ClF3N4O5S2 and a molecular weight of 633.11 g/mol. Its IUPAC name is [2-chloro-5-[[5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-chloro-5-[[5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 123713601
• Molecular Formula: C26H28ClF3N4O5S2
• Molecular Weight: 633.11 g/mol
• Exact Mass: 632.11
• IUPAC Name: [2-chloro-5-[[5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate
• SMILES: COc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(Cl)c(COC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C26H28ClF3N4O5S2/c1-15-22(40-25(33-15)32-12-16-6-4-3-5-7-16)17-8-9-20(38-2)21(11-17)41(36,37)34-19-10-18(23(27)31-13-19)14-39-24(35)26(28,29)30/h8-11,13,16,34H,3-7,12,14H2,1-2H3,(H,32,33)
• InChIKey: RYZKRQHEWYTKBO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.11
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-chloro-5-[[5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate (CID 123713601) is [2-chloro-5-[[5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate.

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

The canonical SMILES for [2-chloro-5-[[5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate is COc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(Cl)c(COC(=O)C(F)(F)F)c1.

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

The InChIKey is RYZKRQHEWYTKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O5S2/c1-15-22(40-25(33-15)32-12-16-6-4-3-5-7-16)17-8-9-20(38-2)21(11-17)41(36,37)34-19-10-18(23(27)31-13-19)14-39-24(35)26(28,29)30/h8-11,13,16,34H,3-7,12,14H2,1-2H3,(H,32,33).

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

[2-chloro-5-[[5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 633.11 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[[5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 123713601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).