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

C28H30N4O5S — CID 67194216

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

2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 67194216) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 67194216
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4N(CC(=O)O)C(=O)OC(C)(C)C)s2)cc1C#N
• InChI: InChI=1S/C28H30N4O5S/c1-16(2)36-23-12-9-17(13-18(23)14-29)25-30-31-26(38-25)21-8-6-7-20-19(21)10-11-22(20)32(15-24(33)34)27(35)37-28(3,4)5/h6-9,12-13,16,22H,10-11,15H2,1-5H3,(H,33,34)
• InChIKey: OKYCCHHLENDCLM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 125.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 67194216) is 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4N(CC(=O)O)C(=O)OC(C)(C)C)s2)cc1C#N.

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

The InChIKey is OKYCCHHLENDCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-16(2)36-23-12-9-17(13-18(23)14-29)25-30-31-26(38-25)21-8-6-7-20-19(21)10-11-22(20)32(15-24(33)34)27(35)37-28(3,4)5/h6-9,12-13,16,22H,10-11,15H2,1-5H3,(H,33,34).

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

2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 534.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 67194216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).