5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C23H21FN4OS — CID 97189418

About 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 97189418) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 97189418
• Molecular Formula: C23H21FN4OS
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.14
• IUPAC Name: 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: C#CCN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)[C@@H]1CCc2ccccc21
• InChI: InChI=1S/C23H21FN4OS/c1-2-13-28(20-12-9-17-5-3-4-6-19(17)20)15-21-26-27-23(30-21)22(29)25-14-16-7-10-18(24)11-8-16/h1,3-8,10-11,20H,9,12-15H2,(H,25,29)/t20-/m1/s1
• InChIKey: RFVDGZRYAXAGKH-HXUWFJFHSA-N
• XLogP: 3.73
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 97189418) is 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is C#CCN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)[C@@H]1CCc2ccccc21.

What is the InChIKey of 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is RFVDGZRYAXAGKH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-2-13-28(20-12-9-17-5-3-4-6-19(17)20)15-21-26-27-23(30-21)22(29)25-14-16-7-10-18(24)11-8-16/h1,3-8,10-11,20H,9,12-15H2,(H,25,29)/t20-/m1/s1.

What are the key properties of 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 97189418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).