1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide

C23H23N5O3S — CID 90609416

IUPAC1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide
SMILESO=C(NCCn1nc(-c2ccco2)ccc1=O)C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H23N5O3S/c29-21-8-7-17(19-5-3-15-31-19)26-28(21)14-11-24-22(30)16-9-12-27(13-10-16)23-25-18-4-1-2-6-20(18)32-23/h1-8,15-16H,9-14H2,(H,24,30)
InChIKeyLXZKQKVHBGNDCC-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.15
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide

1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide (PubChem CID 90609416) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide
PubChem CID90609416
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide
SMILESO=C(NCCn1nc(-c2ccco2)ccc1=O)C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H23N5O3S/c29-21-8-7-17(19-5-3-15-31-19)26-28(21)14-11-24-22(30)16-9-12-27(13-10-16)23-25-18-4-1-2-6-20(18)32-23/h1-8,15-16H,9-14H2,(H,24,30)
InChIKeyLXZKQKVHBGNDCC-UHFFFAOYSA-N
XLogP3.15
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide (CID 90609416) is 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide is O=C(NCCn1nc(-c2ccco2)ccc1=O)C1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is LXZKQKVHBGNDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-21-8-7-17(19-5-3-15-31-19)26-28(21)14-11-24-22(30)16-9-12-27(13-10-16)23-25-18-4-1-2-6-20(18)32-23/h1-8,15-16H,9-14H2,(H,24,30).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 90609416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).