2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C29H33N4O4S+ — CID 146452091

About 2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 146452091) has the molecular formula C29H33N4O4S+ and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 146452091
• Molecular Formula: C29H33N4O4S+
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: C[N+]1(C)CCN(C(=O)c2ccc(-c3csc(CNC(=O)C4(CC(=O)O)Cc5ccccc5C4)n3)cc2)CC1
• InChI: InChI=1S/C29H32N4O4S/c1-33(2)13-11-32(12-14-33)27(36)21-9-7-20(8-10-21)24-19-38-25(31-24)18-30-28(37)29(17-26(34)35)15-22-5-3-4-6-23(22)16-29/h3-10,19H,11-18H2,1-2H3,(H-,30,34,35,37)/p+1
• InChIKey: WFHMZNMJAIEDRU-UHFFFAOYSA-O
• XLogP: 3.22
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 146452091) is 2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

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

The canonical SMILES for 2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is C[N+]1(C)CCN(C(=O)c2ccc(-c3csc(CNC(=O)C4(CC(=O)O)Cc5ccccc5C4)n3)cc2)CC1.

What is the InChIKey of 2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is WFHMZNMJAIEDRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N4O4S/c1-33(2)13-11-32(12-14-33)27(36)21-9-7-20(8-10-21)24-19-38-25(31-24)18-30-28(37)29(17-26(34)35)15-22-5-3-4-6-23(22)16-29/h3-10,19H,11-18H2,1-2H3,(H-,30,34,35,37)/p+1.

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

2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 533.67 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 146452091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).