6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine

C16H18N4S — CID 106947830

IUPAC6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine
SMILESCc1nc(C)c(C(C)Nc2ccc3cnccc3c2N)s1
InChIInChI=1S/C16H18N4S/c1-9-16(21-11(3)19-9)10(2)20-14-5-4-12-8-18-7-6-13(12)15(14)17/h4-8,10,20H,17H2,1-3H3
InChIKeyPXEPFTASAZBOIL-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.06
Rot. Bonds3

About 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine

6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine (PubChem CID 106947830) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine
PubChem CID106947830
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine
SMILESCc1nc(C)c(C(C)Nc2ccc3cnccc3c2N)s1
InChIInChI=1S/C16H18N4S/c1-9-16(21-11(3)19-9)10(2)20-14-5-4-12-8-18-7-6-13(12)15(14)17/h4-8,10,20H,17H2,1-3H3
InChIKeyPXEPFTASAZBOIL-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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Related Compounds

2-chloro-1-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzene-1,4-diamine
CID 55151089
6-N-[1-(1H-imidazol-2-yl)ethyl]isoquinoline-5,6-diamine
CID 106948437
4-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]quinoline-4,7-diamine
CID 103000741
2-amino-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzamide
CID 115545340
ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
CID 106947814
6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
CID 106947839
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4-difluoroaniline
CID 63751891
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-iodo-2-methylaniline
CID 63752277
1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
CID 107151139
6-N-[1-(dimethylamino)-4-methylpentan-2-yl]isoquinoline-5,6-diamine
CID 106947835
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridin-3-amine
CID 63752258
2-tert-butyl-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63751782

Frequently Asked Questions

What is the IUPAC name of 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine?
The IUPAC name of 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine (CID 106947830) is 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine is Cc1nc(C)c(C(C)Nc2ccc3cnccc3c2N)s1.
What is the InChIKey of 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine?
The InChIKey is PXEPFTASAZBOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-9-16(21-11(3)19-9)10(2)20-14-5-4-12-8-18-7-6-13(12)15(14)17/h4-8,10,20H,17H2,1-3H3.
What are the key properties of 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine?
6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-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 6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine is sourced from PubChem (CID 106947830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).