5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine

C21H20N4OS — CID 143747579

IUPAC5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine
SMILESCOc1ccc(CCCNc2nsc(-c3ccc4cnccc4c3)n2)cc1
InChIInChI=1S/C21H20N4OS/c1-26-19-8-4-15(5-9-19)3-2-11-23-21-24-20(27-25-21)17-6-7-18-14-22-12-10-16(18)13-17/h4-10,12-14H,2-3,11H2,1H3,(H,23,25)
InChIKeyCMHJCLWHJZRACE-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.81
Rot. Bonds7

About 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine

5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine (PubChem CID 143747579) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound Name5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine
PubChem CID143747579
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine
SMILESCOc1ccc(CCCNc2nsc(-c3ccc4cnccc4c3)n2)cc1
InChIInChI=1S/C21H20N4OS/c1-26-19-8-4-15(5-9-19)3-2-11-23-21-24-20(27-25-21)17-6-7-18-14-22-12-10-16(18)13-17/h4-10,12-14H,2-3,11H2,1H3,(H,23,25)
InChIKeyCMHJCLWHJZRACE-UHFFFAOYSA-N
XLogP4.81
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]acetamide
CID 44669186
N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107037607
2-chloro-N-[3-(4-methoxyphenyl)propyl]pyridin-4-amine
CID 133360019
6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline
CID 142256049
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112921379
5-N-[(2,4-dimethoxyphenyl)methyl]-3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine
CID 142434981
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine
CID 143508715
1-(3-fluoropropyl)-4-(4-methoxyphenyl)benzene
CID 139457109
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride
CID 157171667
methanol;6-methoxyisoquinoline;4-methylphenol
CID 143309135

Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine?
The IUPAC name of 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine (CID 143747579) is 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine?
The canonical SMILES for 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine is COc1ccc(CCCNc2nsc(-c3ccc4cnccc4c3)n2)cc1.
What is the InChIKey of 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine?
The InChIKey is CMHJCLWHJZRACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-26-19-8-4-15(5-9-19)3-2-11-23-21-24-20(27-25-21)17-6-7-18-14-22-12-10-16(18)13-17/h4-10,12-14H,2-3,11H2,1H3,(H,23,25).
What are the key properties of 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine?
5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine has a molecular weight of 376.49 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 143747579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).