5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine

C33H30N8S — CID 11307631

About 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine

5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (PubChem CID 11307631) has the molecular formula C33H30N8S and a molecular weight of 570.73 g/mol. Its IUPAC name is 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 11307631
• Molecular Formula: C33H30N8S
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.23
• IUPAC Name: 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
• SMILES: Nc1nnc(-c2cnc(-c3ccc(CN4CCC(n5cc(-c6ccccn6)cn5)CC4)cc3)c(-c3ccccc3)c2)s1
• InChI: InChI=1S/C33H30N8S/c34-33-39-38-32(42-33)26-18-29(24-6-2-1-3-7-24)31(36-19-26)25-11-9-23(10-12-25)21-40-16-13-28(14-17-40)41-22-27(20-37-41)30-8-4-5-15-35-30/h1-12,15,18-20,22,28H,13-14,16-17,21H2,(H2,34,39)
• InChIKey: FHJUGOOSLGTUSW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (CID 11307631) is 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2cnc(-c3ccc(CN4CCC(n5cc(-c6ccccn6)cn5)CC4)cc3)c(-c3ccccc3)c2)s1.

What is the InChIKey of 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is FHJUGOOSLGTUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8S/c34-33-39-38-32(42-33)26-18-29(24-6-2-1-3-7-24)31(36-19-26)25-11-9-23(10-12-25)21-40-16-13-28(14-17-40)41-22-27(20-37-41)30-8-4-5-15-35-30/h1-12,15,18-20,22,28H,13-14,16-17,21H2,(H2,34,39).

What are the key properties of 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?

5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 570.73 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11307631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).