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

C33H30N8S — CID 11169087

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

5-[5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (PubChem CID 11169087) has the molecular formula C33H30N8S and a molecular weight of 570.73 g/mol. Its IUPAC name is 5-[5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 11169087
• Molecular Formula: C33H30N8S
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.23
• IUPAC Name: 5-[5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
• SMILES: Nc1nnc(-c2cnc(-c3ccc(CN4CCC(c5cc(-c6ccncc6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1
• InChI: InChI=1S/C33H30N8S/c34-33-40-39-32(42-33)27-18-28(23-4-2-1-3-5-23)31(36-20-27)26-8-6-22(7-9-26)21-41-16-12-25(13-17-41)30-19-29(37-38-30)24-10-14-35-15-11-24/h1-11,14-15,18-20,25H,12-13,16-17,21H2,(H2,34,40)(H,37,38)
• InChIKey: BHRZESZXIYBZTH-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (CID 11169087) is 5-[5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-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-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2cnc(-c3ccc(CN4CCC(c5cc(-c6ccncc6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1.

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

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

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

5-[5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-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 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11169087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).