(2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid

C25H26N4O5S2 — CID 139431005

About (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid

(2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid (PubChem CID 139431005) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid
• PubChem CID: 139431005
• Molecular Formula: C25H26N4O5S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.13
• IUPAC Name: (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCCC4NS(=O)(=O)[C@@H](C)C(=O)O)s2)cc1C#N
• InChI: InChI=1S/C25H26N4O5S2/c1-14(2)34-22-11-10-16(12-17(22)13-26)23-27-28-24(35-23)20-8-4-7-19-18(20)6-5-9-21(19)29-36(32,33)15(3)25(30)31/h4,7-8,10-12,14-15,21,29H,5-6,9H2,1-3H3,(H,30,31)/t15-,21?/m0/s1
• InChIKey: RLDPOYRRFPGZLH-ZDGMYTEDSA-N
• XLogP: 4.30
• TPSA: 142.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid?

The IUPAC name of (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid (CID 139431005) is (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid?

The canonical SMILES for (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCCC4NS(=O)(=O)[C@@H](C)C(=O)O)s2)cc1C#N.

What is the InChIKey of (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid?

The InChIKey is RLDPOYRRFPGZLH-ZDGMYTEDSA-N. The full InChI is InChI=1S/C25H26N4O5S2/c1-14(2)34-22-11-10-16(12-17(22)13-26)23-27-28-24(35-23)20-8-4-7-19-18(20)6-5-9-21(19)29-36(32,33)15(3)25(30)31/h4,7-8,10-12,14-15,21,29H,5-6,9H2,1-3H3,(H,30,31)/t15-,21?/m0/s1.

What are the key properties of (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid?

(2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid has a molecular weight of 526.64 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid is sourced from PubChem (CID 139431005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).