N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide

C25H27F3N4O5S — CID 177139152

About N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide

N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide (PubChem CID 177139152) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide
• PubChem CID: 177139152
• Molecular Formula: C25H27F3N4O5S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.17
• IUPAC Name: N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide
• SMILES: C=CC(OCCNC(=O)c1cc(OC)ncc1NC(=O)c1c(OC(C)C)ccc2nc(C)sc12)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4O5S/c1-6-19(25(26,27)28)36-10-9-29-23(33)15-11-20(35-5)30-12-17(15)32-24(34)21-18(37-13(2)3)8-7-16-22(21)38-14(4)31-16/h6-8,11-13,19H,1,9-10H2,2-5H3,(H,29,33)(H,32,34)
• InChIKey: FNGYRCQBJWRDFM-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide?

The IUPAC name of N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide (CID 177139152) is N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide.

What is the SMILES notation for N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide?

The canonical SMILES for N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide is C=CC(OCCNC(=O)c1cc(OC)ncc1NC(=O)c1c(OC(C)C)ccc2nc(C)sc12)C(F)(F)F.

What is the InChIKey of N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide?

The InChIKey is FNGYRCQBJWRDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c1-6-19(25(26,27)28)36-10-9-29-23(33)15-11-20(35-5)30-12-17(15)32-24(34)21-18(37-13(2)3)8-7-16-22(21)38-14(4)31-16/h6-8,11-13,19H,1,9-10H2,2-5H3,(H,29,33)(H,32,34).

What are the key properties of N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide?

N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 177139152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).