[2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C24H22ClN5O4S2 — CID 5033121

About [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 5033121) has the molecular formula C24H22ClN5O4S2 and a molecular weight of 544.06 g/mol. Its IUPAC name is [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

• Compound Name: [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
• PubChem CID: 5033121
• Molecular Formula: C24H22ClN5O4S2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.08
• IUPAC Name: [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
• SMILES: O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2Cl)n1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C24H22ClN5O4S2/c25-16-4-1-2-5-18(16)30-21(19-6-3-11-32-19)27-28-23(30)36-15-20-26-17(14-35-20)22(31)29-9-7-24(8-10-29)33-12-13-34-24/h1-6,11,14H,7-10,12-13,15H2
• InChIKey: SBKRYIGACCXWLS-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 95.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?

The IUPAC name of [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 5033121) is [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

What is the SMILES notation for [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?

The canonical SMILES for [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2Cl)n1)N1CCC2(CC1)OCCO2.

What is the InChIKey of [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?

The InChIKey is SBKRYIGACCXWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4S2/c25-16-4-1-2-5-18(16)30-21(19-6-3-11-32-19)27-28-23(30)36-15-20-26-17(14-35-20)22(31)29-9-7-24(8-10-29)33-12-13-34-24/h1-6,11,14H,7-10,12-13,15H2.

What are the key properties of [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?

[2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 544.06 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 5033121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).