5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide

C24H27N5O2S — CID 42606362

IUPAC5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide
SMILESO=C(NCCN1CCN(c2ccncc2)CC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIInChI=1S/C24H27N5O2S/c30-23(26-8-9-28-10-12-29(13-11-28)18-3-6-25-7-4-18)17-1-2-22-20(15-17)19-5-14-32-16-21(19)24(31)27-22/h1-4,6-7,15H,5,8-14,16H2,(H,26,30)(H,27,31)
InChIKeyDBFJBTVRSZKKTR-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.26
Rot. Bonds5

About 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide

5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide (PubChem CID 42606362) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide
PubChem CID42606362
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide
SMILESO=C(NCCN1CCN(c2ccncc2)CC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIInChI=1S/C24H27N5O2S/c30-23(26-8-9-28-10-12-29(13-11-28)18-3-6-25-7-4-18)17-1-2-22-20(15-17)19-5-14-32-16-21(19)24(31)27-22/h1-4,6-7,15H,5,8-14,16H2,(H,26,30)(H,27,31)
InChIKeyDBFJBTVRSZKKTR-UHFFFAOYSA-N
XLogP2.26
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide?
The IUPAC name of 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide (CID 42606362) is 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide.
What is the SMILES notation for 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide?
The canonical SMILES for 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide is O=C(NCCN1CCN(c2ccncc2)CC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3.
What is the InChIKey of 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide?
The InChIKey is DBFJBTVRSZKKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c30-23(26-8-9-28-10-12-29(13-11-28)18-3-6-25-7-4-18)17-1-2-22-20(15-17)19-5-14-32-16-21(19)24(31)27-22/h1-4,6-7,15H,5,8-14,16H2,(H,26,30)(H,27,31).
What are the key properties of 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide?
5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide is sourced from PubChem (CID 42606362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).