5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine

C13H14ClN3S — CID 120900283

IUPAC5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN2CCc3c(Cl)cccc3C2)s1
InChIInChI=1S/C13H14ClN3S/c14-12-3-1-2-9-7-17(5-4-11(9)12)8-10-6-16-13(15)18-10/h1-3,6H,4-5,7-8H2,(H2,15,16)
InChIKeyPBJFIUWTRFJLJY-UHFFFAOYSA-N
MW279.80 g/mol
LogP2.94
Rot. Bonds2

About 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine

5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 120900283) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine
PubChem CID120900283
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN2CCc3c(Cl)cccc3C2)s1
InChIInChI=1S/C13H14ClN3S/c14-12-3-1-2-9-7-17(5-4-11(9)12)8-10-6-16-13(15)18-10/h1-3,6H,4-5,7-8H2,(H2,15,16)
InChIKeyPBJFIUWTRFJLJY-UHFFFAOYSA-N
XLogP2.94
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine (CID 120900283) is 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine is Nc1ncc(CN2CCc3c(Cl)cccc3C2)s1.
What is the InChIKey of 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is PBJFIUWTRFJLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c14-12-3-1-2-9-7-17(5-4-11(9)12)8-10-6-16-13(15)18-10/h1-3,6H,4-5,7-8H2,(H2,15,16).
What are the key properties of 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine?
5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 279.80 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120900283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).