N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C27H31F3N4O6S3 — CID 67486750

About N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67486750) has the molecular formula C27H31F3N4O6S3 and a molecular weight of 660.76 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67486750
• Molecular Formula: C27H31F3N4O6S3
• Molecular Weight: 660.76 g/mol
• Exact Mass: 660.14
• IUPAC Name: N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCOCCN(c1cccc2cc(-c3ncc(CN4CCC(O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30N4O4S3.C2HF3O2/c1-2-33-13-12-29(36(31,32)23-7-4-14-34-23)22-6-3-5-18-15-21(27-24(18)22)25-26-16-20(35-25)17-28-10-8-19(30)9-11-28;3-2(4,5)1(6)7/h3-7,14-16,19,27,30H,2,8-13,17H2,1H3;(H,6,7)
• InChIKey: NUSOIYYZHWOAKL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 136.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.76
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 67486750) is N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CCOCCN(c1cccc2cc(-c3ncc(CN4CCC(O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is NUSOIYYZHWOAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S3.C2HF3O2/c1-2-33-13-12-29(36(31,32)23-7-4-14-34-23)22-6-3-5-18-15-21(27-24(18)22)25-26-16-20(35-25)17-28-10-8-19(30)9-11-28;3-2(4,5)1(6)7/h3-7,14-16,19,27,30H,2,8-13,17H2,1H3;(H,6,7).

What are the key properties of N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 660.76 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyethyl)-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67486750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).