3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C26H30N4O3S — CID 4045038

About 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 4045038) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
• PubChem CID: 4045038
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
• SMILES: O=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C26H30N4O3S/c31-24(29-15-12-26(13-16-29)32-17-18-33-26)11-14-30(20-22-9-5-2-6-10-22)25-27-23(28-34-25)19-21-7-3-1-4-8-21/h1-10H,11-20H2
• InChIKey: VWDLCRMFLJZPTA-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?

The IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 4045038) is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

What is the SMILES notation for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?

The canonical SMILES for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is O=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)N1CCC2(CC1)OCCO2.

What is the InChIKey of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?

The InChIKey is VWDLCRMFLJZPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c31-24(29-15-12-26(13-16-29)32-17-18-33-26)11-14-30(20-22-9-5-2-6-10-22)25-27-23(28-34-25)19-21-7-3-1-4-8-21/h1-10H,11-20H2.

What are the key properties of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 478.62 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 4045038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).