7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C26H24N4O5S — CID 146681424

IUPAC7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CCNCC4)oc23)cc2c1OCCO2
InChIInChI=1S/C26H24N4O5S/c31-20-12-22(30-6-4-27-5-7-30)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(32)29-14-16-2-1-3-28-13-16/h1-3,10-13,15,27H,4-9,14H2,(H,29,32)
InChIKeyAECKABHTJWABMG-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.03
Rot. Bonds5

About 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 146681424) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID146681424
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Name7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CCNCC4)oc23)cc2c1OCCO2
InChIInChI=1S/C26H24N4O5S/c31-20-12-22(30-6-4-27-5-7-30)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(32)29-14-16-2-1-3-28-13-16/h1-3,10-13,15,27H,4-9,14H2,(H,29,32)
InChIKeyAECKABHTJWABMG-UHFFFAOYSA-N
XLogP3.03
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 146681424) is 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CCNCC4)oc23)cc2c1OCCO2.
What is the InChIKey of 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is AECKABHTJWABMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c31-20-12-22(30-6-4-27-5-7-30)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(32)29-14-16-2-1-3-28-13-16/h1-3,10-13,15,27H,4-9,14H2,(H,29,32).
What are the key properties of 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 146681424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).