N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide

C26H31N5O5S2 — CID 169272900

About N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide

N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169272900) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169272900
• Molecular Formula: C26H31N5O5S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CCOc1cccc(-c2csc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)nn4)CC3)c2)c1
• InChI: InChI=1S/C26H31N5O5S2/c1-5-36-20-8-6-7-18(15-20)19-16-22(37-17-19)25(33)31-13-11-30(12-14-31)23-10-9-21(27-28-23)24(32)29-38(34,35)26(2,3)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,29,32)
• InChIKey: XSTAZGNPKQGPQS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169272900) is N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide is CCOc1cccc(-c2csc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)nn4)CC3)c2)c1.

What is the InChIKey of N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is XSTAZGNPKQGPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-5-36-20-8-6-7-18(15-20)19-16-22(37-17-19)25(33)31-13-11-30(12-14-31)23-10-9-21(27-28-23)24(32)29-38(34,35)26(2,3)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,29,32).

What are the key properties of N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169272900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).