3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine

C14H12N4O2S — CID 102714482

IUPAC3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
SMILESCc1cc2c(NCc3cncs3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H12N4O2S/c1-9-4-11-12(7-16-9)14(18(19)20)3-2-13(11)17-6-10-5-15-8-21-10/h2-5,7-8,17H,6H2,1H3
InChIKeyXOTFFWLSFPAKOW-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.52
Rot. Bonds4

About 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine

3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine (PubChem CID 102714482) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine.

Molecular Properties

Compound Name3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
PubChem CID102714482
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
SMILESCc1cc2c(NCc3cncs3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H12N4O2S/c1-9-4-11-12(7-16-9)14(18(19)20)3-2-13(11)17-6-10-5-15-8-21-10/h2-5,7-8,17H,6H2,1H3
InChIKeyXOTFFWLSFPAKOW-UHFFFAOYSA-N
XLogP3.52
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
3-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 104577455
5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 169290623
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine?
The IUPAC name of 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine (CID 102714482) is 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine.
What is the SMILES notation for 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine?
The canonical SMILES for 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine is Cc1cc2c(NCc3cncs3)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine?
The InChIKey is XOTFFWLSFPAKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-9-4-11-12(7-16-9)14(18(19)20)3-2-13(11)17-6-10-5-15-8-21-10/h2-5,7-8,17H,6H2,1H3.
What are the key properties of 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine?
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine has a molecular weight of 300.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine is sourced from PubChem (CID 102714482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).