1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one

C27H29N5OS — CID 163568360

About 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one

1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 163568360) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one
• PubChem CID: 163568360
• Molecular Formula: C27H29N5OS
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.21
• IUPAC Name: 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one
• SMILES: Cc1nc(CC(=O)CN2CCN(C)CC2)sc1-c1ccc2c(c1)CN=C2/C=C/c1ccccn1
• InChI: InChI=1S/C27H29N5OS/c1-19-27(34-26(30-19)16-23(33)18-32-13-11-31(2)12-14-32)20-6-8-24-21(15-20)17-29-25(24)9-7-22-5-3-4-10-28-22/h3-10,15H,11-14,16-18H2,1-2H3/b9-7+
• InChIKey: FXCRCLKREXTBOK-VQHVLOKHSA-N
• XLogP: 3.89
• TPSA: 61.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one (CID 163568360) is 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one.

What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one is Cc1nc(CC(=O)CN2CCN(C)CC2)sc1-c1ccc2c(c1)CN=C2/C=C/c1ccccn1.

What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

The InChIKey is FXCRCLKREXTBOK-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-19-27(34-26(30-19)16-23(33)18-32-13-11-31(2)12-14-32)20-6-8-24-21(15-20)17-29-25(24)9-7-22-5-3-4-10-28-22/h3-10,15H,11-14,16-18H2,1-2H3/b9-7+.

What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 471.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylpiperazin-1-yl)-3-[4-methyl-5-[1-[(E)-2-pyridin-2-ylethenyl]-3H-isoindol-5-yl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 163568360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).