1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

C22H25N3OS — CID 158831170

IUPAC1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCN(C)C1CCC(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1
InChIInChI=1S/C22H25N3OS/c1-25(2)20-7-5-15(6-8-20)21(26)11-19-10-18-9-16(22-13-23-14-27-22)3-4-17(18)12-24-19/h3-4,9-10,12-15,20H,5-8,11H2,1-2H3
InChIKeyIXBGWAAOWCZJNB-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.59
Rot. Bonds5

About 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 158831170) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID158831170
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCN(C)C1CCC(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1
InChIInChI=1S/C22H25N3OS/c1-25(2)20-7-5-15(6-8-20)21(26)11-19-10-18-9-16(22-13-23-14-27-22)3-4-17(18)12-24-19/h3-4,9-10,12-15,20H,5-8,11H2,1-2H3
InChIKeyIXBGWAAOWCZJNB-UHFFFAOYSA-N
XLogP4.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
CID 159972288
1-[(2R)-oxolan-2-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
CID 161456067
N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954454
tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate
CID 160831567
1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)-2,7-naphthyridin-3-yl]ethanone
CID 158814116
1-(3,3-difluorocyclobutyl)-2-[6-(1,3-thiazol-5-yl)-2,7-naphthyridin-3-yl]ethanone
CID 153200393
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
CID 158589955
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
1-cyclopropyl-2-[6-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone
CID 153047803
1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 149477859
4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde
CID 159019743

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (CID 158831170) is 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is CN(C)C1CCC(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1.
What is the InChIKey of 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is IXBGWAAOWCZJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-25(2)20-7-5-15(6-8-20)21(26)11-19-10-18-9-16(22-13-23-14-27-22)3-4-17(18)12-24-19/h3-4,9-10,12-15,20H,5-8,11H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 379.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158831170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).