7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole

C20H19N7S — CID 156845393

IUPAC7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESc1nc2c(-c3cn[nH]c3)ccc(-c3ccc(N4CCC45CCNC5)nn3)c2s1
InChIInChI=1S/C20H19N7S/c1-2-15(19-18(22-12-28-19)14(1)13-9-23-24-10-13)16-3-4-17(26-25-16)27-8-6-20(27)5-7-21-11-20/h1-4,9-10,12,21H,5-8,11H2,(H,23,24)
InChIKeyNAAKACQKLKSMGN-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.09
Rot. Bonds3

About 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole

7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 156845393) has the molecular formula C20H19N7S and a molecular weight of 389.49 g/mol. Its IUPAC name is 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID156845393
Molecular FormulaC20H19N7S
Molecular Weight389.49 g/mol
Exact Mass389.14
IUPAC Name7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESc1nc2c(-c3cn[nH]c3)ccc(-c3ccc(N4CCC45CCNC5)nn3)c2s1
InChIInChI=1S/C20H19N7S/c1-2-15(19-18(22-12-28-19)14(1)13-9-23-24-10-13)16-3-4-17(26-25-16)27-8-6-20(27)5-7-21-11-20/h1-4,9-10,12,21H,5-8,11H2,(H,23,24)
InChIKeyNAAKACQKLKSMGN-UHFFFAOYSA-N
XLogP3.09
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole (CID 156845393) is 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole is c1nc2c(-c3cn[nH]c3)ccc(-c3ccc(N4CCC45CCNC5)nn3)c2s1.
What is the InChIKey of 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is NAAKACQKLKSMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7S/c1-2-15(19-18(22-12-28-19)14(1)13-9-23-24-10-13)16-3-4-17(26-25-16)27-8-6-20(27)5-7-21-11-20/h1-4,9-10,12,21H,5-8,11H2,(H,23,24).
What are the key properties of 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole?
7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 389.49 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(1,7-diazaspiro[3.4]octan-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 156845393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).