N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide

C25H27F3N4O2S2 — CID 172535424

About N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide

N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide (PubChem CID 172535424) has the molecular formula C25H27F3N4O2S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide.

Molecular Properties

• Compound Name: N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide
• PubChem CID: 172535424
• Molecular Formula: C25H27F3N4O2S2
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.15
• IUPAC Name: N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide
• SMILES: CN1CCC(Nc2cccc3c(CC(F)(F)F)c(C#CCNNS(=O)(=O)c4ccccc4)sc23)CC1
• InChI: InChI=1S/C25H27F3N4O2S2/c1-32-15-12-18(13-16-32)30-22-10-5-9-20-21(17-25(26,27)28)23(35-24(20)22)11-6-14-29-31-36(33,34)19-7-3-2-4-8-19/h2-5,7-10,18,29-31H,12-17H2,1H3
• InChIKey: VZYXNMFYMJQDKP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide?

The IUPAC name of N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide (CID 172535424) is N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide.

What is the SMILES notation for N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide?

The canonical SMILES for N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide is CN1CCC(Nc2cccc3c(CC(F)(F)F)c(C#CCNNS(=O)(=O)c4ccccc4)sc23)CC1.

What is the InChIKey of N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide?

The InChIKey is VZYXNMFYMJQDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S2/c1-32-15-12-18(13-16-32)30-22-10-5-9-20-21(17-25(26,27)28)23(35-24(20)22)11-6-14-29-31-36(33,34)19-7-3-2-4-8-19/h2-5,7-10,18,29-31H,12-17H2,1H3.

What are the key properties of N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide?

N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide has a molecular weight of 536.65 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide is sourced from PubChem (CID 172535424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).