N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

C27H34N10OS — CID 58563450

About N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (PubChem CID 58563450) has the molecular formula C27H34N10OS and a molecular weight of 546.71 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 58563450
• Molecular Formula: C27H34N10OS
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.26
• IUPAC Name: N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)Nc2nc(C(C)(C)C)ns2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1
• InChI: InChI=1S/C27H34N10OS/c1-17(2)35-7-9-36(10-8-35)21-11-19(13-28-15-21)22-16-37(34-32-22)23-12-20(14-29-18(23)3)24(38)30-26-31-25(33-39-26)27(4,5)6/h11-17H,7-10H2,1-6H3,(H,30,31,33,38)
• InChIKey: NXQWCUGUKVABPA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 117.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (CID 58563450) is N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2nc(C(C)(C)C)ns2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1.

What is the InChIKey of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

The InChIKey is NXQWCUGUKVABPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N10OS/c1-17(2)35-7-9-36(10-8-35)21-11-19(13-28-15-21)22-16-37(34-32-22)23-12-20(14-29-18(23)3)24(38)30-26-31-25(33-39-26)27(4,5)6/h11-17H,7-10H2,1-6H3,(H,30,31,33,38).

What are the key properties of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 546.71 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58563450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).