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

C24H29N3OS — CID 142730547

IUPACN-(cyclohexylmethyl)-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/C24H29N3OS/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/h11-14,16H,2-10,15H2,1H3,(H,25,26,27)
InChIKeyBACAOEZCRLEXSJ-UHFFFAOYSA-N
MW407.58 g/mol
LogP6.24
Rot. Bonds5

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

N-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine (PubChem CID 142730547) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine
PubChem CID142730547
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC NameN-(cyclohexylmethyl)-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/C24H29N3OS/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/h11-14,16H,2-10,15H2,1H3,(H,25,26,27)
InChIKeyBACAOEZCRLEXSJ-UHFFFAOYSA-N
XLogP6.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
The IUPAC name of N-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine (CID 142730547) is N-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine.
What is the SMILES notation for N-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
The canonical SMILES for N-(cyclohexylmethyl)-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-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
The InChIKey is BACAOEZCRLEXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/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/h11-14,16H,2-10,15H2,1H3,(H,25,26,27).
What are the key properties of N-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
N-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine has a molecular weight of 407.58 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-9-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine is sourced from PubChem (CID 142730547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).