1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide

C24H28N4O2S2 — CID 118130871

About 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide

1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide (PubChem CID 118130871) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide
• PubChem CID: 118130871
• Molecular Formula: C24H28N4O2S2
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.17
• IUPAC Name: 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCCC3C2c2cccs2)CC1
• InChI: InChI=1S/C24H28N4O2S2/c25-24(30)16-8-10-27(11-9-16)15-21(29)28-23(20-7-3-13-32-20)19-6-1-4-17(22(19)26-28)14-18-5-2-12-31-18/h2-3,5,7,12-14,16,19,23H,1,4,6,8-11,15H2,(H2,25,30)/b17-14-
• InChIKey: PLGVWUAVUSDMOK-VKAVYKQESA-N
• XLogP: 4.13
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide (CID 118130871) is 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCCC3C2c2cccs2)CC1.

What is the InChIKey of 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide?

The InChIKey is PLGVWUAVUSDMOK-VKAVYKQESA-N. The full InChI is InChI=1S/C24H28N4O2S2/c25-24(30)16-8-10-27(11-9-16)15-21(29)28-23(20-7-3-13-32-20)19-6-1-4-17(22(19)26-28)14-18-5-2-12-31-18/h2-3,5,7,12-14,16,19,23H,1,4,6,8-11,15H2,(H2,25,30)/b17-14-.

What are the key properties of 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide?

1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 468.65 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 118130871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).