[2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone

C21H25N5O2S — CID 53100753

IUPAC[2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CCC(C)CC4)s3)c2C)cc1
InChIInChI=1S/C21H25N5O2S/c1-13-9-11-25(12-10-13)21(27)19-14(2)22-20(29-19)18-15(3)26(24-23-18)16-5-7-17(28-4)8-6-16/h5-8,13H,9-12H2,1-4H3
InChIKeyQEWXMYKXALHRHZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.89
Rot. Bonds4

About [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone

[2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 53100753) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID53100753
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name[2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CCC(C)CC4)s3)c2C)cc1
InChIInChI=1S/C21H25N5O2S/c1-13-9-11-25(12-10-13)21(27)19-14(2)22-20(29-19)18-15(3)26(24-23-18)16-5-7-17(28-4)8-6-16/h5-8,13H,9-12H2,1-4H3
InChIKeyQEWXMYKXALHRHZ-UHFFFAOYSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
CID 53100773
(4-methylpiperidin-1-yl)-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 39080812
2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53100826
N-cyclohexyl-4-methyl-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,3-thiazole-5-carboxamide
CID 53100729
N-[(2S)-butan-2-yl]-2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 95082040
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3,4-dimethylphenoxy)piperidin-1-yl]methanone
CID 55803749
[2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 59338584
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120819229
1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 45341282
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 154737683
2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 53100816

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 53100753) is [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone is COc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CCC(C)CC4)s3)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is QEWXMYKXALHRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13-9-11-25(12-10-13)21(27)19-14(2)22-20(29-19)18-15(3)26(24-23-18)16-5-7-17(28-4)8-6-16/h5-8,13H,9-12H2,1-4H3.
What are the key properties of [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
[2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 411.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 53100753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).