2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C26H29N3O4S — CID 67018862

About 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67018862) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 67018862
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: CC(=O)c1sc(-c2ccc(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)nc1C
• InChI: InChI=1S/C26H29N3O4S/c1-16-25(17(2)30)34-26(28-16)20-7-10-23(27-15-20)29(3)11-4-12-33-21-8-9-22-18(13-21)5-6-19(22)14-24(31)32/h7-10,13,15,19H,4-6,11-12,14H2,1-3H3,(H,31,32)/t19-/m0/s1
• InChIKey: HAPLUJULRLOHFP-IBGZPJMESA-N
• XLogP: 5.13
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.13
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-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67018862) is 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CC(=O)c1sc(-c2ccc(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)nc1C.

What is the InChIKey of 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is HAPLUJULRLOHFP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-16-25(17(2)30)34-26(28-16)20-7-10-23(27-15-20)29(3)11-4-12-33-21-8-9-22-18(13-21)5-6-19(22)14-24(31)32/h7-10,13,15,19H,4-6,11-12,14H2,1-3H3,(H,31,32)/t19-/m0/s1.

What are the key properties of 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 479.60 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67018862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).