N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine

C19H15N3OS — CID 51002831

IUPACN-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3cc4ccccc4cn3)n2)cc1
InChIInChI=1S/C19H15N3OS/c1-23-16-8-6-13(7-9-16)17-12-24-19(21-17)22-18-10-14-4-2-3-5-15(14)11-20-18/h2-12H,1H3,(H,20,21,22)
InChIKeyZJCDRMCECHFCNO-UHFFFAOYSA-N
MW333.42 g/mol
LogP5.11
Rot. Bonds4

About N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine

N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 51002831) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID51002831
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC NameN-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3cc4ccccc4cn3)n2)cc1
InChIInChI=1S/C19H15N3OS/c1-23-16-8-6-13(7-9-16)17-12-24-19(21-17)22-18-10-14-4-2-3-5-15(14)11-20-18/h2-12H,1H3,(H,20,21,22)
InChIKeyZJCDRMCECHFCNO-UHFFFAOYSA-N
XLogP5.11
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine (CID 51002831) is N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine is COc1ccc(-c2csc(Nc3cc4ccccc4cn3)n2)cc1.
What is the InChIKey of N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is ZJCDRMCECHFCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-23-16-8-6-13(7-9-16)17-12-24-19(21-17)22-18-10-14-4-2-3-5-15(14)11-20-18/h2-12H,1H3,(H,20,21,22).
What are the key properties of N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine?
N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 333.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 51002831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).