1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone

C30H37N7OS — CID 158997630

About 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone

1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone (PubChem CID 158997630) has the molecular formula C30H37N7OS and a molecular weight of 543.74 g/mol. Its IUPAC name is 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 158997630
• Molecular Formula: C30H37N7OS
• Molecular Weight: 543.74 g/mol
• Exact Mass: 543.28
• IUPAC Name: 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2ccc(C(C)(C)C)s2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1
• InChI: InChI=1S/C30H37N7OS/c1-20(2)35-9-11-36(12-10-35)24-15-23(17-31-18-24)25-19-37(34-33-25)26-13-22(16-32-21(26)3)14-27(38)28-7-8-29(39-28)30(4,5)6/h7-8,13,15-20H,9-12,14H2,1-6H3
• InChIKey: JQXZLLXUJKUSFK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 80.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.74
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone (CID 158997630) is 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone is Cc1ncc(CC(=O)c2ccc(C(C)(C)C)s2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1.

What is the InChIKey of 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?

The InChIKey is JQXZLLXUJKUSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7OS/c1-20(2)35-9-11-36(12-10-35)24-15-23(17-31-18-24)25-19-37(34-33-25)26-13-22(16-32-21(26)3)14-27(38)28-7-8-29(39-28)30(4,5)6/h7-8,13,15-20H,9-12,14H2,1-6H3.

What are the key properties of 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?

1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone has a molecular weight of 543.74 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butylthiophen-2-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158997630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).