2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid

C23H22N4O3S — CID 58367388

About 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid

2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (PubChem CID 58367388) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
• PubChem CID: 58367388
• Molecular Formula: C23H22N4O3S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.14
• IUPAC Name: 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CC[C@H]4NCC(=O)O)s2)ccc1OC(C)C
• InChI: InChI=1S/C23H22N4O3S/c1-13(2)30-20-10-7-14(11-19(20)24-3)22-26-27-23(31-22)17-6-4-5-16-15(17)8-9-18(16)25-12-21(28)29/h4-7,10-11,13,18,25H,8-9,12H2,1-2H3,(H,28,29)/t18-/m1/s1
• InChIKey: ALCYYSOZJLIBKL-GOSISDBHSA-N
• XLogP: 4.87
• TPSA: 88.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?

The IUPAC name of 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (CID 58367388) is 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?

The canonical SMILES for 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CC[C@H]4NCC(=O)O)s2)ccc1OC(C)C.

What is the InChIKey of 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?

The InChIKey is ALCYYSOZJLIBKL-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-13(2)30-20-10-7-14(11-19(20)24-3)22-26-27-23(31-22)17-6-4-5-16-15(17)8-9-18(16)25-12-21(28)29/h4-7,10-11,13,18,25H,8-9,12H2,1-2H3,(H,28,29)/t18-/m1/s1.

What are the key properties of 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?

2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid has a molecular weight of 434.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is sourced from PubChem (CID 58367388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).