5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide

C24H22N2O5S — CID 90893343

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide
SMILESO=C(C=CCCc1ccc2c(c1)OCCO2)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C24H22N2O5S/c27-23(4-2-1-3-16-5-7-19-21(13-16)30-11-9-28-19)26-24-25-18(15-32-24)17-6-8-20-22(14-17)31-12-10-29-20/h2,4-8,13-15H,1,3,9-12H2,(H,25,26,27)
InChIKeyYNPPEVMBKQMRDZ-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.48
Rot. Bonds6

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide (PubChem CID 90893343) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide
PubChem CID90893343
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide
SMILESO=C(C=CCCc1ccc2c(c1)OCCO2)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C24H22N2O5S/c27-23(4-2-1-3-16-5-7-19-21(13-16)30-11-9-28-19)26-24-25-18(15-32-24)17-6-8-20-22(14-17)31-12-10-29-20/h2,4-8,13-15H,1,3,9-12H2,(H,25,26,27)
InChIKeyYNPPEVMBKQMRDZ-UHFFFAOYSA-N
XLogP4.48
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide (CID 90893343) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide is O=C(C=CCCc1ccc2c(c1)OCCO2)Nc1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide?
The InChIKey is YNPPEVMBKQMRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c27-23(4-2-1-3-16-5-7-19-21(13-16)30-11-9-28-19)26-24-25-18(15-32-24)17-6-8-20-22(14-17)31-12-10-29-20/h2,4-8,13-15H,1,3,9-12H2,(H,25,26,27).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide has a molecular weight of 450.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]pent-2-enamide is sourced from PubChem (CID 90893343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).