4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide

C19H29N5O3S — CID 126915209

About 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide

4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 126915209) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
• PubChem CID: 126915209
• Molecular Formula: C19H29N5O3S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.20
• IUPAC Name: 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
• SMILES: O=C(NCC1CCCO1)N1CCN(CCn2nc3c(cc2=O)CSCC3)CC1
• InChI: InChI=1S/C19H29N5O3S/c25-18-12-15-14-28-11-3-17(15)21-24(18)9-6-22-4-7-23(8-5-22)19(26)20-13-16-2-1-10-27-16/h12,16H,1-11,13-14H2,(H,20,26)
• InChIKey: TZBBUDJWGZLJGF-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide (CID 126915209) is 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide is O=C(NCC1CCCO1)N1CCN(CCn2nc3c(cc2=O)CSCC3)CC1.

What is the InChIKey of 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide?

The InChIKey is TZBBUDJWGZLJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c25-18-12-15-14-28-11-3-17(15)21-24(18)9-6-22-4-7-23(8-5-22)19(26)20-13-16-2-1-10-27-16/h12,16H,1-11,13-14H2,(H,20,26).

What are the key properties of 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide?

4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 126915209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).