2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C29H33N3O5S — CID 146469351

About 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 146469351) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 146469351
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: CN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc(-c2ccc(OCCCN3CCOCC3)cc2)cs1
• InChI: InChI=1S/C29H33N3O5S/c1-31(27(35)29(19-26(33)34)17-22-5-2-3-6-23(22)18-29)28-30-25(20-38-28)21-7-9-24(10-8-21)37-14-4-11-32-12-15-36-16-13-32/h2-3,5-10,20H,4,11-19H2,1H3,(H,33,34)
• InChIKey: WTYKGHNVVGLDPR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The IUPAC name of 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 146469351) is 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

What is the SMILES notation for 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The canonical SMILES for 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid is CN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc(-c2ccc(OCCCN3CCOCC3)cc2)cs1.

What is the InChIKey of 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is WTYKGHNVVGLDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-31(27(35)29(19-26(33)34)17-22-5-2-3-6-23(22)18-29)28-30-25(20-38-28)21-7-9-24(10-8-21)37-14-4-11-32-12-15-36-16-13-32/h2-3,5-10,20H,4,11-19H2,1H3,(H,33,34).

What are the key properties of 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 535.67 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 146469351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).