10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C25H26N4O6S — CID 127254476

IUPAC10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCCc1nc(CS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C25H26N4O6S/c1-25-14-18(17-10-5-6-11-19(17)34-25)22(23(26)30)24(31)29(25)13-7-12-21-27-20(28-35-21)15-36(32,33)16-8-3-2-4-9-16/h2-6,8-11,18,22H,7,12-15H2,1H3,(H2,26,30)
InChIKeyJWWDCSMXFWUYDU-UHFFFAOYSA-N
MW510.57 g/mol
LogP2.20
Rot. Bonds8

About 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 127254476) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID127254476
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCCc1nc(CS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C25H26N4O6S/c1-25-14-18(17-10-5-6-11-19(17)34-25)22(23(26)30)24(31)29(25)13-7-12-21-27-20(28-35-21)15-36(32,33)16-8-3-2-4-9-16/h2-6,8-11,18,22H,7,12-15H2,1H3,(H2,26,30)
InChIKeyJWWDCSMXFWUYDU-UHFFFAOYSA-N
XLogP2.20
TPSA145.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 127254476) is 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is CC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCCc1nc(CS(=O)(=O)c2ccccc2)no1.
What is the InChIKey of 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is JWWDCSMXFWUYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-25-14-18(17-10-5-6-11-19(17)34-25)22(23(26)30)24(31)29(25)13-7-12-21-27-20(28-35-21)15-36(32,33)16-8-3-2-4-9-16/h2-6,8-11,18,22H,7,12-15H2,1H3,(H2,26,30).
What are the key properties of 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 127254476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).