5-[5-phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine

C31H28N8S — CID 11249761

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

5-[5-phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (PubChem CID 11249761) has the molecular formula C31H28N8S and a molecular weight of 544.69 g/mol. Its IUPAC name is 5-[5-phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[5-phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 11249761
• Molecular Formula: C31H28N8S
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.22
• IUPAC Name: 5-[5-phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
• SMILES: Nc1nnc(-c2cnc(-c3ccc(CN4CCC(n5ncc6cccnc65)CC4)cc3)c(-c3ccccc3)c2)s1
• InChI: InChI=1S/C31H28N8S/c32-31-37-36-30(40-31)25-17-27(22-5-2-1-3-6-22)28(34-18-25)23-10-8-21(9-11-23)20-38-15-12-26(13-16-38)39-29-24(19-35-39)7-4-14-33-29/h1-11,14,17-19,26H,12-13,15-16,20H2,(H2,32,37)
• InChIKey: XWBOPVSUCCBXHQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	6.10
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-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[5-phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (CID 11249761) is 5-[5-phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine.

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

The canonical SMILES for 5-[5-phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2cnc(-c3ccc(CN4CCC(n5ncc6cccnc65)CC4)cc3)c(-c3ccccc3)c2)s1.

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

The InChIKey is XWBOPVSUCCBXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8S/c32-31-37-36-30(40-31)25-17-27(22-5-2-1-3-6-22)28(34-18-25)23-10-8-21(9-11-23)20-38-15-12-26(13-16-38)39-29-24(19-35-39)7-4-14-33-29/h1-11,14,17-19,26H,12-13,15-16,20H2,(H2,32,37).

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

5-[5-phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 544.69 g/mol, XLogP of 6.10, 6 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-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11249761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).