2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide

C23H25N5O4S2 — CID 139438245

About 2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide

2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide (PubChem CID 139438245) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide
• PubChem CID: 139438245
• Molecular Formula: C23H25N5O4S2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.13
• IUPAC Name: 2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4NS(=O)(=O)CC(N)O)s2)cc1C#N
• InChI: InChI=1S/C23H25N5O4S2/c1-13(2)32-20-9-6-14(10-15(20)11-24)22-26-27-23(33-22)18-5-3-4-17-16(18)7-8-19(17)28-34(30,31)12-21(25)29/h3-6,9-10,13,19,21,28-29H,7-8,12,25H2,1-2H3
• InChIKey: ZUFVHDHHAQDXGU-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 151.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide (CID 139438245) is 2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide.

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

The canonical SMILES for 2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4NS(=O)(=O)CC(N)O)s2)cc1C#N.

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

The InChIKey is ZUFVHDHHAQDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-13(2)32-20-9-6-14(10-15(20)11-24)22-26-27-23(33-22)18-5-3-4-17-16(18)7-8-19(17)28-34(30,31)12-21(25)29/h3-6,9-10,13,19,21,28-29H,7-8,12,25H2,1-2H3.

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

2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide has a molecular weight of 499.62 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 139438245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).