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

C33H39N5O3S — CID 169272272

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

N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169272272) has the molecular formula C33H39N5O3S and a molecular weight of 585.77 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169272272
• Molecular Formula: C33H39N5O3S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CCOc1cccc(-c2csc(C(=O)N3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)nn4)CC3)c2)c1
• InChI: InChI=1S/C33H39N5O3S/c1-2-41-27-5-3-4-25(15-27)26-16-29(42-20-26)32(40)38-10-8-37(9-11-38)30-7-6-28(35-36-30)31(39)34-21-33-17-22-12-23(18-33)14-24(13-22)19-33/h3-7,15-16,20,22-24H,2,8-14,17-19,21H2,1H3,(H,34,39)
• InChIKey: GBTFCISQWNJTNQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169272272) is N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide.

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

The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide is CCOc1cccc(-c2csc(C(=O)N3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)nn4)CC3)c2)c1.

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

The InChIKey is GBTFCISQWNJTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3S/c1-2-41-27-5-3-4-25(15-27)26-16-29(42-20-26)32(40)38-10-8-37(9-11-38)30-7-6-28(35-36-30)31(39)34-21-33-17-22-12-23(18-33)14-24(13-22)19-33/h3-7,15-16,20,22-24H,2,8-14,17-19,21H2,1H3,(H,34,39).

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

N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 585.77 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169272272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).