N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine

C24H31N5S — CID 153453204

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCCC2N(CCCN1CCNCC1)Cc1nc2ccccc2s1
InChIInChI=1S/C24H31N5S/c1-2-10-22-20(8-1)27-23(30-22)18-29(15-5-14-28-16-12-25-13-17-28)21-9-3-6-19-7-4-11-26-24(19)21/h1-2,4,7-8,10-11,21,25H,3,5-6,9,12-18H2
InChIKeyCLSOYTXEDRIKTJ-UHFFFAOYSA-N
MW421.61 g/mol
LogP3.87
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine

N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 153453204) has the molecular formula C24H31N5S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID153453204
Molecular FormulaC24H31N5S
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCCC2N(CCCN1CCNCC1)Cc1nc2ccccc2s1
InChIInChI=1S/C24H31N5S/c1-2-10-22-20(8-1)27-23(30-22)18-29(15-5-14-28-16-12-25-13-17-28)21-9-3-6-19-7-4-11-26-24(19)21/h1-2,4,7-8,10-11,21,25H,3,5-6,9,12-18H2
InChIKeyCLSOYTXEDRIKTJ-UHFFFAOYSA-N
XLogP3.87
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Related Compounds

2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900
(8S)-N-(3-piperidin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176623
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(5,6,7,8-tetrahydroquinolin-3-ylmethyl)butane-1,4-diamine
CID 69493718
N-methyl-N-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11661361
2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione
CID 69178712
N'-[[9-(3-morpholin-4-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 70964934
N'-(1H-benzimidazol-2-ylmethyl)-2-cyclopropyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 69177603
(8S)-N-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N-[(2-piperazin-1-ylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176444
N-(1H-benzimidazol-2-ylmethyl)-N-[3-(2,3-dihydro-1H-imidazol-4-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 126714291
N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine
CID 104631988
N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-N-propyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525997
N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 59176527

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 153453204) is N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCCC2N(CCCN1CCNCC1)Cc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is CLSOYTXEDRIKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5S/c1-2-10-22-20(8-1)27-23(30-22)18-29(15-5-14-28-16-12-25-13-17-28)21-9-3-6-19-7-4-11-26-24(19)21/h1-2,4,7-8,10-11,21,25H,3,5-6,9,12-18H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 421.61 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 153453204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).