1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C20H23N7OS — CID 52992998

IUPAC1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CCCN(c2ccc(-n3cccn3)nn2)C1
InChIInChI=1S/C20H23N7OS/c28-19(23-20-22-15-6-1-2-7-16(15)29-20)14-5-3-11-26(13-14)17-8-9-18(25-24-17)27-12-4-10-21-27/h4,8-10,12,14H,1-3,5-7,11,13H2,(H,22,23,28)
InChIKeyOOQIHYZERGJWHK-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.85
Rot. Bonds4

About 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 52992998) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID52992998
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CCCN(c2ccc(-n3cccn3)nn2)C1
InChIInChI=1S/C20H23N7OS/c28-19(23-20-22-15-6-1-2-7-16(15)29-20)14-5-3-11-26(13-14)17-8-9-18(25-24-17)27-12-4-10-21-27/h4,8-10,12,14H,1-3,5-7,11,13H2,(H,22,23,28)
InChIKeyOOQIHYZERGJWHK-UHFFFAOYSA-N
XLogP2.85
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 52992998) is 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is O=C(Nc1nc2c(s1)CCCC2)C1CCCN(c2ccc(-n3cccn3)nn2)C1.
What is the InChIKey of 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is OOQIHYZERGJWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c28-19(23-20-22-15-6-1-2-7-16(15)29-20)14-5-3-11-26(13-14)17-8-9-18(25-24-17)27-12-4-10-21-27/h4,8-10,12,14H,1-3,5-7,11,13H2,(H,22,23,28).
What are the key properties of 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyrazol-1-ylpyridazin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 52992998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).