5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C19H23FN4O3S — CID 138997244

About 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 138997244) has the molecular formula C19H23FN4O3S and a molecular weight of 406.48 g/mol. Its IUPAC name is 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 138997244
• Molecular Formula: C19H23FN4O3S
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.15
• IUPAC Name: 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCCOC3)C2)s1
• InChI: InChI=1S/C19H23FN4O3S/c20-15-4-2-14(3-5-15)10-21-17(25)18-23-22-16(28-18)11-24-7-9-27-19(12-24)6-1-8-26-13-19/h2-5H,1,6-13H2,(H,21,25)
• InChIKey: LFQLXGLVZSXUPX-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 138997244) is 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCCOC3)C2)s1.

What is the InChIKey of 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is LFQLXGLVZSXUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S/c20-15-4-2-14(3-5-15)10-21-17(25)18-23-22-16(28-18)11-24-7-9-27-19(12-24)6-1-8-26-13-19/h2-5H,1,6-13H2,(H,21,25).

What are the key properties of 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 138997244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).