ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

C31H38N6OS — CID 144702954

About ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 144702954) has the molecular formula C31H38N6OS and a molecular weight of 542.75 g/mol. Its IUPAC name is ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
• PubChem CID: 144702954
• Molecular Formula: C31H38N6OS
• Molecular Weight: 542.75 g/mol
• Exact Mass: 542.28
• IUPAC Name: ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
• SMILES: CC.CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc2)CC1
• InChI: InChI=1S/C29H32N6OS.C2H6/c1-3-34-13-15-35(16-14-34)19-22-7-9-23(10-8-22)28(36)31-25-11-6-21(2)26(17-25)32-29-33-27(20-37-29)24-5-4-12-30-18-24;1-2/h4-12,17-18,20H,3,13-16,19H2,1-2H3,(H,31,36)(H,32,33);1-2H3
• InChIKey: YMGYZIBJXVRKMS-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.75
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

The IUPAC name of ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 144702954) is ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

The canonical SMILES for ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is CC.CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc2)CC1.

What is the InChIKey of ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

The InChIKey is YMGYZIBJXVRKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6OS.C2H6/c1-3-34-13-15-35(16-14-34)19-22-7-9-23(10-8-22)28(36)31-25-11-6-21(2)26(17-25)32-29-33-27(20-37-29)24-5-4-12-30-18-24;1-2/h4-12,17-18,20H,3,13-16,19H2,1-2H3,(H,31,36)(H,32,33);1-2H3.

What are the key properties of ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 542.75 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 144702954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).