2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C36H45N5O4S — CID 146534476

About 2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 146534476) has the molecular formula C36H45N5O4S and a molecular weight of 643.85 g/mol. Its IUPAC name is 2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 146534476
• Molecular Formula: C36H45N5O4S
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.32
• IUPAC Name: 2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: CN1CCN(C(=O)CN2CCCCC(c3ccc(-c4csc(CNC(=O)C5(CC(=O)O)Cc6ccccc6C5)n4)cc3)CC2)CC1
• InChI: InChI=1S/C36H45N5O4S/c1-39-16-18-41(19-17-39)33(42)24-40-14-5-4-6-26(13-15-40)27-9-11-28(12-10-27)31-25-46-32(38-31)23-37-35(45)36(22-34(43)44)20-29-7-2-3-8-30(29)21-36/h2-3,7-12,25-26H,4-6,13-24H2,1H3,(H,37,45)(H,43,44)
• InChIKey: HLVGBFLNCBWPCN-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 146534476) is 2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

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

The canonical SMILES for 2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is CN1CCN(C(=O)CN2CCCCC(c3ccc(-c4csc(CNC(=O)C5(CC(=O)O)Cc6ccccc6C5)n4)cc3)CC2)CC1.

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

The InChIKey is HLVGBFLNCBWPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O4S/c1-39-16-18-41(19-17-39)33(42)24-40-14-5-4-6-26(13-15-40)27-9-11-28(12-10-27)31-25-46-32(38-31)23-37-35(45)36(22-34(43)44)20-29-7-2-3-8-30(29)21-36/h2-3,7-12,25-26H,4-6,13-24H2,1H3,(H,37,45)(H,43,44).

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

2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 643.85 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 146534476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).