1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide

C20H24ClN7O5S — CID 90755835

About 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide

1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide (PubChem CID 90755835) has the molecular formula C20H24ClN7O5S and a molecular weight of 509.98 g/mol. Its IUPAC name is 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide
• PubChem CID: 90755835
• Molecular Formula: C20H24ClN7O5S
• Molecular Weight: 509.98 g/mol
• Exact Mass: 509.12
• IUPAC Name: 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide
• SMILES: CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)N1CCC2NCOC2=N1
• InChI: InChI=1S/C20H24ClN7O5S/c1-22-18(29)16-10-26(34(31,32)17-9-12-8-13(21)2-3-14(12)24-17)6-7-27(16)20(30)28-5-4-15-19(25-28)33-11-23-15/h2-3,8-9,15-16,23-24H,4-7,10-11H2,1H3,(H,22,29)
• InChIKey: PBTRUTSAKWUOMB-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 139.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.98
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?

The IUPAC name of 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide (CID 90755835) is 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide.

What is the SMILES notation for 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?

The canonical SMILES for 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide is CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)N1CCC2NCOC2=N1.

What is the InChIKey of 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?

The InChIKey is PBTRUTSAKWUOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O5S/c1-22-18(29)16-10-26(34(31,32)17-9-12-8-13(21)2-3-14(12)24-17)6-7-27(16)20(30)28-5-4-15-19(25-28)33-11-23-15/h2-3,8-9,15-16,23-24H,4-7,10-11H2,1H3,(H,22,29).

What are the key properties of 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide?

1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide has a molecular weight of 509.98 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 90755835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).