6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile

C17H16N6S — CID 133421971

IUPAC6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)nn1
InChIInChI=1S/C17H16N6S/c18-11-13-5-6-16(21-20-13)23-9-7-22(8-10-23)12-17-19-14-3-1-2-4-15(14)24-17/h1-6H,7-10,12H2
InChIKeyDPJRBEGZMPPXBL-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.28
Rot. Bonds3

About 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile

6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile (PubChem CID 133421971) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile
PubChem CID133421971
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)nn1
InChIInChI=1S/C17H16N6S/c18-11-13-5-6-16(21-20-13)23-9-7-22(8-10-23)12-17-19-14-3-1-2-4-15(14)24-17/h1-6H,7-10,12H2
InChIKeyDPJRBEGZMPPXBL-UHFFFAOYSA-N
XLogP2.28
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile (CID 133421971) is 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile is N#Cc1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)nn1.
What is the InChIKey of 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is DPJRBEGZMPPXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c18-11-13-5-6-16(21-20-13)23-9-7-22(8-10-23)12-17-19-14-3-1-2-4-15(14)24-17/h1-6H,7-10,12H2.
What are the key properties of 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile?
6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133421971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).