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

C34H35F6N5O7S3 — CID 87460889

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

N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87460889) has the molecular formula C34H35F6N5O7S3 and a molecular weight of 835.87 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87460889
• Molecular Formula: C34H35F6N5O7S3
• Molecular Weight: 835.87 g/mol
• Exact Mass: 835.16
• IUPAC Name: N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOCCN(c1cccc2cc(-c3ncc(CN4CCC(c5ccccn5)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H33N5O3S3.2C2HF3O2/c1-2-38-17-16-35(41(36,37)28-10-6-18-39-28)27-9-5-7-23-19-26(33-29(23)27)30-32-20-24(40-30)21-34-14-11-22(12-15-34)25-8-3-4-13-31-25;2*3-2(4,5)1(6)7/h3-10,13,18-20,22,33H,2,11-12,14-17,21H2,1H3;2*(H,6,7)
• InChIKey: LZAZMXQAYZXBHC-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 166.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.87
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 87460889) is N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) is CCOCCN(c1cccc2cc(-c3ncc(CN4CCC(c5ccccn5)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is LZAZMXQAYZXBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S3.2C2HF3O2/c1-2-38-17-16-35(41(36,37)28-10-6-18-39-28)27-9-5-7-23-19-26(33-29(23)27)30-32-20-24(40-30)21-34-14-11-22(12-15-34)25-8-3-4-13-31-25;2*3-2(4,5)1(6)7/h3-10,13,18-20,22,33H,2,11-12,14-17,21H2,1H3;2*(H,6,7).

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

N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 835.87 g/mol, XLogP of 7.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87460889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).