N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine

C22H26N4S — CID 166954454

IUPACN-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCC(N(C)C)CC1
InChIInChI=1S/C22H26N4S/c1-15(16-6-8-20(9-7-16)26(2)3)25-22-11-19-10-17(21-13-23-14-27-21)4-5-18(19)12-24-22/h4-5,10-14,16,20H,1,6-9H2,2-3H3,(H,24,25)
InChIKeyIWQQDQBUCHOLSF-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.40
Rot. Bonds5

About N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine

N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine (PubChem CID 166954454) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
PubChem CID166954454
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC NameN-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCC(N(C)C)CC1
InChIInChI=1S/C22H26N4S/c1-15(16-6-8-20(9-7-16)26(2)3)25-22-11-19-10-17(21-13-23-14-27-21)4-5-18(19)12-24-22/h4-5,10-14,16,20H,1,6-9H2,2-3H3,(H,24,25)
InChIKeyIWQQDQBUCHOLSF-UHFFFAOYSA-N
XLogP5.40
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine with MolForge

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Related Compounds

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Timegadine
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({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)[2-(1,3-thiazol-2-yl)ethyl]amine
CID 24971388
(6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 45486330
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyridin-2-amine
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1-(5-Cyclobutyl-thiazol-2-yl)-3-isoquinolin-6-yl-urea
CID 9923299
N-cyclopentyl-4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine
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CID 10134696
N-[4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]-N-(2-phenylethyl)amine
CID 10200958
[4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-(3-phenyl-propyl)-amine
CID 10295242
(S)-N1-(5-(3-aminoisoquinolin-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine (CID 166954454) is N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCC(N(C)C)CC1.
What is the InChIKey of N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The InChIKey is IWQQDQBUCHOLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-15(16-6-8-20(9-7-16)26(2)3)25-22-11-19-10-17(21-13-23-14-27-21)4-5-18(19)12-24-22/h4-5,10-14,16,20H,1,6-9H2,2-3H3,(H,24,25).
What are the key properties of N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine has a molecular weight of 378.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).