3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine

C16H18N4S — CID 102713439

IUPAC3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NC(C)c3nc(C)cs3)ccc(N)c2cn1
InChIInChI=1S/C16H18N4S/c1-9-6-12-13(7-18-9)14(17)4-5-15(12)20-11(3)16-19-10(2)8-21-16/h4-8,11,20H,17H2,1-3H3
InChIKeyOOOBOIIZSOJUKN-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.06
Rot. Bonds3

About 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine

3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine (PubChem CID 102713439) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine
PubChem CID102713439
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NC(C)c3nc(C)cs3)ccc(N)c2cn1
InChIInChI=1S/C16H18N4S/c1-9-6-12-13(7-18-9)14(17)4-5-15(12)20-11(3)16-19-10(2)8-21-16/h4-8,11,20H,17H2,1-3H3
InChIKeyOOOBOIIZSOJUKN-UHFFFAOYSA-N
XLogP4.06
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine (CID 102713439) is 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine is Cc1cc2c(NC(C)c3nc(C)cs3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine?
The InChIKey is OOOBOIIZSOJUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-9-6-12-13(7-18-9)14(17)4-5-15(12)20-11(3)16-19-10(2)8-21-16/h4-8,11,20H,17H2,1-3H3.
What are the key properties of 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine?
3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine has a molecular weight of 298.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 102713439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).