4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide

C22H27N5O2S — CID 138559201

IUPAC4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCOCCNC1CCC(C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1
InChIInChI=1S/C22H27N5O2S/c1-14-26-27-22(30-14)16-3-4-17-13-24-20(12-18(17)11-16)25-21(28)15-5-7-19(8-6-15)23-9-10-29-2/h3-4,11-13,15,19,23H,5-10H2,1-2H3,(H,24,25,28)
InChIKeyYHMZZWBZSYCYAH-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.80
Rot. Bonds7

About 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide

4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (PubChem CID 138559201) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
PubChem CID138559201
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCOCCNC1CCC(C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1
InChIInChI=1S/C22H27N5O2S/c1-14-26-27-22(30-14)16-3-4-17-13-24-20(12-18(17)11-16)25-21(28)15-5-7-19(8-6-15)23-9-10-29-2/h3-4,11-13,15,19,23H,5-10H2,1-2H3,(H,24,25,28)
InChIKeyYHMZZWBZSYCYAH-UHFFFAOYSA-N
XLogP3.80
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559228
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138580150
4-(2-methoxyethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559234
(5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580269
1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142563000
1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine
CID 166954863
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
CID 138580286
4-(2-methoxyethylamino)-N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide
CID 138591450
(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580214
N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,7-naphthyridin-6-yl]piperidine-4-carboxamide
CID 138589547
4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138580178
4-(fluoromethyl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 138561837

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (CID 138559201) is 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is COCCNC1CCC(C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1.
What is the InChIKey of 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is YHMZZWBZSYCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14-26-27-22(30-14)16-3-4-17-13-24-20(12-18(17)11-16)25-21(28)15-5-7-19(8-6-15)23-9-10-29-2/h3-4,11-13,15,19,23H,5-10H2,1-2H3,(H,24,25,28).
What are the key properties of 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138559201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).