3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine

C20H15N5S2 — CID 20604068

IUPAC3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine
SMILESCc1cc(Nc2nc(Sc3ccc4ncsc4c3)cc3ccccc23)n[nH]1
InChIInChI=1S/C20H15N5S2/c1-12-8-18(25-24-12)22-20-15-5-3-2-4-13(15)9-19(23-20)27-14-6-7-16-17(10-14)26-11-21-16/h2-11H,1H3,(H2,22,23,24,25)
InChIKeyJXDKGSUZRANMJQ-UHFFFAOYSA-N
MW389.51 g/mol
LogP5.77
Rot. Bonds4

About 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine

3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine (PubChem CID 20604068) has the molecular formula C20H15N5S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine
PubChem CID20604068
Molecular FormulaC20H15N5S2
Molecular Weight389.51 g/mol
Exact Mass389.08
IUPAC Name3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine
SMILESCc1cc(Nc2nc(Sc3ccc4ncsc4c3)cc3ccccc23)n[nH]1
InChIInChI=1S/C20H15N5S2/c1-12-8-18(25-24-12)22-20-15-5-3-2-4-13(15)9-19(23-20)27-14-6-7-16-17(10-14)26-11-21-16/h2-11H,1H3,(H2,22,23,24,25)
InChIKeyJXDKGSUZRANMJQ-UHFFFAOYSA-N
XLogP5.77
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.51
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine?
The IUPAC name of 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine (CID 20604068) is 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine is Cc1cc(Nc2nc(Sc3ccc4ncsc4c3)cc3ccccc23)n[nH]1.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine?
The InChIKey is JXDKGSUZRANMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5S2/c1-12-8-18(25-24-12)22-20-15-5-3-2-4-13(15)9-19(23-20)27-14-6-7-16-17(10-14)26-11-21-16/h2-11H,1H3,(H2,22,23,24,25).
What are the key properties of 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine?
3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine has a molecular weight of 389.51 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-amine is sourced from PubChem (CID 20604068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).