5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine

C13H10BrN3S — CID 113350183

IUPAC5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine
SMILESBrc1cccc2c(NCc3nccs3)nccc12
InChIInChI=1S/C13H10BrN3S/c14-11-3-1-2-10-9(11)4-5-16-13(10)17-8-12-15-6-7-18-12/h1-7H,8H2,(H,16,17)
InChIKeyKUVASDKOZMQROU-UHFFFAOYSA-N
MW320.21 g/mol
LogP4.07
Rot. Bonds3

About 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine

5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine (PubChem CID 113350183) has the molecular formula C13H10BrN3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine
PubChem CID113350183
Molecular FormulaC13H10BrN3S
Molecular Weight320.21 g/mol
Exact Mass318.98
IUPAC Name5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine
SMILESBrc1cccc2c(NCc3nccs3)nccc12
InChIInChI=1S/C13H10BrN3S/c14-11-3-1-2-10-9(11)4-5-16-13(10)17-8-12-15-6-7-18-12/h1-7H,8H2,(H,16,17)
InChIKeyKUVASDKOZMQROU-UHFFFAOYSA-N
XLogP4.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine (CID 113350183) is 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine is Brc1cccc2c(NCc3nccs3)nccc12.
What is the InChIKey of 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine?
The InChIKey is KUVASDKOZMQROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c14-11-3-1-2-10-9(11)4-5-16-13(10)17-8-12-15-6-7-18-12/h1-7H,8H2,(H,16,17).
What are the key properties of 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine?
5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine has a molecular weight of 320.21 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine is sourced from PubChem (CID 113350183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).