2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone

C27H31N7OS — CID 67521345

About 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone

2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 67521345) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone
• PubChem CID: 67521345
• Molecular Formula: C27H31N7OS
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.23
• IUPAC Name: 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone
• SMILES: Nc1ncc(-c2cnn(C3CCN(CC(=O)N4CCCCC4)CC3)c2)cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C27H31N7OS/c28-26-22(27-31-23-6-2-3-7-24(23)36-27)14-19(15-29-26)20-16-30-34(17-20)21-8-12-32(13-9-21)18-25(35)33-10-4-1-5-11-33/h2-3,6-7,14-17,21H,1,4-5,8-13,18H2,(H2,28,29)
• InChIKey: CQPSKJQSRAAWPG-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone (CID 67521345) is 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone is Nc1ncc(-c2cnn(C3CCN(CC(=O)N4CCCCC4)CC3)c2)cc1-c1nc2ccccc2s1.

What is the InChIKey of 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone?

The InChIKey is CQPSKJQSRAAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c28-26-22(27-31-23-6-2-3-7-24(23)36-27)14-19(15-29-26)20-16-30-34(17-20)21-8-12-32(13-9-21)18-25(35)33-10-4-1-5-11-33/h2-3,6-7,14-17,21H,1,4-5,8-13,18H2,(H2,28,29).

What are the key properties of 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone?

2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 501.66 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 67521345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).