N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C15H13N3O2S — CID 106537932

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCc1nc(CNc2nccc3cc4c(cc23)OCO4)cs1
InChIInChI=1S/C15H13N3O2S/c1-9-18-11(7-21-9)6-17-15-12-5-14-13(19-8-20-14)4-10(12)2-3-16-15/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyJIWRTJKSVLEBPV-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.34
Rot. Bonds3

About N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106537932) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106537932
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCc1nc(CNc2nccc3cc4c(cc23)OCO4)cs1
InChIInChI=1S/C15H13N3O2S/c1-9-18-11(7-21-9)6-17-15-12-5-14-13(19-8-20-14)4-10(12)2-3-16-15/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyJIWRTJKSVLEBPV-UHFFFAOYSA-N
XLogP3.34
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine with MolForge

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Related Compounds

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537827
N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537357
N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539182
7-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-1-amine
CID 106537936
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685912
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537761
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol
CID 106541078

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106537932) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is Cc1nc(CNc2nccc3cc4c(cc23)OCO4)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is JIWRTJKSVLEBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-18-11(7-21-9)6-17-15-12-5-14-13(19-8-20-14)4-10(12)2-3-16-15/h2-5,7H,6,8H2,1H3,(H,16,17).
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 299.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106537932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).