isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

C17H17N3S — CID 104504537

IUPACisoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESNC(c1nc2c(s1)CCCC2)c1cncc2ccccc12
InChIInChI=1S/C17H17N3S/c18-16(17-20-14-7-3-4-8-15(14)21-17)13-10-19-9-11-5-1-2-6-12(11)13/h1-2,5-6,9-10,16H,3-4,7-8,18H2
InChIKeyBQKQOSJIZVWLLD-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.62
Rot. Bonds2

About isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (PubChem CID 104504537) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.

Molecular Properties

Compound Nameisoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
PubChem CID104504537
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Nameisoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESNC(c1nc2c(s1)CCCC2)c1cncc2ccccc12
InChIInChI=1S/C17H17N3S/c18-16(17-20-14-7-3-4-8-15(14)21-17)13-10-19-9-11-5-1-2-6-12(11)13/h1-2,5-6,9-10,16H,3-4,7-8,18H2
InChIKeyBQKQOSJIZVWLLD-UHFFFAOYSA-N
XLogP3.62
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The IUPAC name of isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (CID 104504537) is isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.
What is the SMILES notation for isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The canonical SMILES for isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is NC(c1nc2c(s1)CCCC2)c1cncc2ccccc12.
What is the InChIKey of isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The InChIKey is BQKQOSJIZVWLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c18-16(17-20-14-7-3-4-8-15(14)21-17)13-10-19-9-11-5-1-2-6-12(11)13/h1-2,5-6,9-10,16H,3-4,7-8,18H2.
What are the key properties of isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine has a molecular weight of 295.41 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is sourced from PubChem (CID 104504537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).