N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide

C32H32FN7OS — CID 87280283

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 87280283) has the molecular formula C32H32FN7OS and a molecular weight of 581.72 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide
• PubChem CID: 87280283
• Molecular Formula: C32H32FN7OS
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.24
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(Nc6ccccn6)sc5n4)c3)cc2CF)CC1
• InChI: InChI=1S/C32H32FN7OS/c1-2-39-14-16-40(17-15-39)21-24-9-10-26(19-25(24)20-33)35-30(41)23-7-5-6-22(18-23)27-11-12-28-31(36-27)42-32(37-28)38-29-8-3-4-13-34-29/h3-13,18-19H,2,14-17,20-21H2,1H3,(H,35,41)(H,34,37,38)
• InChIKey: WXMINFUCDZRXCF-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide (CID 87280283) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(Nc6ccccn6)sc5n4)c3)cc2CF)CC1.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide?

The InChIKey is WXMINFUCDZRXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7OS/c1-2-39-14-16-40(17-15-39)21-24-9-10-26(19-25(24)20-33)35-30(41)23-7-5-6-22(18-23)27-11-12-28-31(36-27)42-32(37-28)38-29-8-3-4-13-34-29/h3-13,18-19H,2,14-17,20-21H2,1H3,(H,35,41)(H,34,37,38).

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide has a molecular weight of 581.72 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(fluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 87280283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).