N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine

C24H23N3OS — CID 118467786

IUPACN-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine
SMILESCOc1ccc(-c2c3c(nc4nc(NCc5ccccc5)sc24)CCCC3)cc1
InChIInChI=1S/C24H23N3OS/c1-28-18-13-11-17(12-14-18)21-19-9-5-6-10-20(19)26-23-22(21)29-24(27-23)25-15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,25,26,27)
InChIKeyPOOBYBZCBRUWPE-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.86
Rot. Bonds5

About N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine

N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine (PubChem CID 118467786) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine.

Molecular Properties

Compound NameN-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine
PubChem CID118467786
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC NameN-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine
SMILESCOc1ccc(-c2c3c(nc4nc(NCc5ccccc5)sc24)CCCC3)cc1
InChIInChI=1S/C24H23N3OS/c1-28-18-13-11-17(12-14-18)21-19-9-5-6-10-20(19)26-23-22(21)29-24(27-23)25-15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,25,26,27)
InChIKeyPOOBYBZCBRUWPE-UHFFFAOYSA-N
XLogP5.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
The IUPAC name of N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine (CID 118467786) is N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine.
What is the SMILES notation for N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
The canonical SMILES for N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine is COc1ccc(-c2c3c(nc4nc(NCc5ccccc5)sc24)CCCC3)cc1.
What is the InChIKey of N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
The InChIKey is POOBYBZCBRUWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-28-18-13-11-17(12-14-18)21-19-9-5-6-10-20(19)26-23-22(21)29-24(27-23)25-15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,25,26,27).
What are the key properties of N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine has a molecular weight of 401.54 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine is sourced from PubChem (CID 118467786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).