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

C32H29N9S — CID 11157399

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

5-[5-phenyl-6-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (PubChem CID 11157399) has the molecular formula C32H29N9S and a molecular weight of 571.71 g/mol. Its IUPAC name is 5-[5-phenyl-6-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-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-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 11157399
• Molecular Formula: C32H29N9S
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.23
• IUPAC Name: 5-[5-phenyl-6-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
• SMILES: Nc1nnc(-c2cnc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1
• InChI: InChI=1S/C32H29N9S/c33-32-40-39-31(42-32)25-18-26(22-6-2-1-3-7-22)28(35-19-25)23-11-9-21(10-12-23)20-41-16-13-24(14-17-41)29-36-30(38-37-29)27-8-4-5-15-34-27/h1-12,15,18-19,24H,13-14,16-17,20H2,(H2,33,40)(H,36,37,38)
• InChIKey: QMWBUFQWRWCLHE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 122.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-phenyl-6-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-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-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (CID 11157399) is 5-[5-phenyl-6-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-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-2-yl-1H-1,2,4-triazol-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-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2cnc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1.

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

The InChIKey is QMWBUFQWRWCLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N9S/c33-32-40-39-31(42-32)25-18-26(22-6-2-1-3-7-22)28(35-19-25)23-11-9-21(10-12-23)20-41-16-13-24(14-17-41)29-36-30(38-37-29)27-8-4-5-15-34-27/h1-12,15,18-19,24H,13-14,16-17,20H2,(H2,33,40)(H,36,37,38).

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

5-[5-phenyl-6-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 571.71 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-phenyl-6-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11157399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).