2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C27H34N6O3S — CID 146452471

About 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 146452471) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 146452471
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: CN1CCN(CCCn2cc(-c3csc(CNC(=O)C4(CC(=O)O)Cc5ccccc5C4)n3)cn2)CC1
• InChI: InChI=1S/C27H34N6O3S/c1-31-9-11-32(12-10-31)7-4-8-33-18-22(16-29-33)23-19-37-24(30-23)17-28-26(36)27(15-25(34)35)13-20-5-2-3-6-21(20)14-27/h2-3,5-6,16,18-19H,4,7-15,17H2,1H3,(H,28,36)(H,34,35)
• InChIKey: LDKFLSGBKIGRNJ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 146452471) is 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is CN1CCN(CCCn2cc(-c3csc(CNC(=O)C4(CC(=O)O)Cc5ccccc5C4)n3)cn2)CC1.

What is the InChIKey of 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is LDKFLSGBKIGRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-31-9-11-32(12-10-31)7-4-8-33-18-22(16-29-33)23-19-37-24(30-23)17-28-26(36)27(15-25(34)35)13-20-5-2-3-6-21(20)14-27/h2-3,5-6,16,18-19H,4,7-15,17H2,1H3,(H,28,36)(H,34,35).

What are the key properties of 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 522.68 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 146452471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).