N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide

C21H24N4OS — CID 166276311

IUPACN-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CC2CCNCC2)sc1C(=O)NCc1nccc2ccccc12
InChIInChI=1S/C21H24N4OS/c1-14-20(27-19(25-14)12-15-6-9-22-10-7-15)21(26)24-13-18-17-5-3-2-4-16(17)8-11-23-18/h2-5,8,11,15,22H,6-7,9-10,12-13H2,1H3,(H,24,26)
InChIKeyIKXKKSDGIATNHI-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.47
Rot. Bonds5

About N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide

N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 166276311) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID166276311
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CC2CCNCC2)sc1C(=O)NCc1nccc2ccccc12
InChIInChI=1S/C21H24N4OS/c1-14-20(27-19(25-14)12-15-6-9-22-10-7-15)21(26)24-13-18-17-5-3-2-4-16(17)8-11-23-18/h2-5,8,11,15,22H,6-7,9-10,12-13H2,1H3,(H,24,26)
InChIKeyIKXKKSDGIATNHI-UHFFFAOYSA-N
XLogP3.47
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(4-methylthiophen-2-yl)methyl]-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 167926834
1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 167988720
4-methyl-2-(piperidin-4-ylmethyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 166298901
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 167764700
N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
4-methyl-N-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387086
N-benzyl-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386459
N-[(2-methylpyrimidin-4-yl)methyl]-2-piperidin-4-ylacetamide
CID 54910978
4-methyl-2-phenyl-N-(2-pyrrolidin-3-ylethyl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119534158
2-benzyl-4-methyl-N-piperidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119424509
2-(3-ethoxycyclobutyl)-N-(isoquinolin-1-ylmethyl)acetamide
CID 126795442
4-methyl-N-[(2-methylphenyl)methyl]-2-(2-pyridin-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 110389297

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide (CID 166276311) is N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(CC2CCNCC2)sc1C(=O)NCc1nccc2ccccc12.
What is the InChIKey of N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is IKXKKSDGIATNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14-20(27-19(25-14)12-15-6-9-22-10-7-15)21(26)24-13-18-17-5-3-2-4-16(17)8-11-23-18/h2-5,8,11,15,22H,6-7,9-10,12-13H2,1H3,(H,24,26).
What are the key properties of N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 380.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-1-ylmethyl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166276311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).