2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide

C21H25N5O2S — CID 95082033

IUPAC2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2nnc(-c3nc(C)c(C(=O)NC[C@H]4CCCO4)s3)c2C)cc1C
InChIInChI=1S/C21H25N5O2S/c1-12-7-8-16(10-13(12)2)26-15(4)18(24-25-26)21-23-14(3)19(29-21)20(27)22-11-17-6-5-9-28-17/h7-8,10,17H,5-6,9,11H2,1-4H3,(H,22,27)/t17-/m1/s1
InChIKeyFOLBTPUORXCQIJ-QGZVFWFLSA-N
MW411.53 g/mol
LogP3.53
Rot. Bonds5

About 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide

2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 95082033) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID95082033
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2nnc(-c3nc(C)c(C(=O)NC[C@H]4CCCO4)s3)c2C)cc1C
InChIInChI=1S/C21H25N5O2S/c1-12-7-8-16(10-13(12)2)26-15(4)18(24-25-26)21-23-14(3)19(29-21)20(27)22-11-17-6-5-9-28-17/h7-8,10,17H,5-6,9,11H2,1-4H3,(H,22,27)/t17-/m1/s1
InChIKeyFOLBTPUORXCQIJ-QGZVFWFLSA-N
XLogP3.53
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
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
N-cycloheptyl-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide
CID 53100720
2-amino-4-methyl-N-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 62792958
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-phenylethylamino)-1,3-thiazole-5-carboxamide
CID 95394528
4-methyl-2-[(4-methyl-2-pyridinyl)amino]-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 53200041
2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 53100845
2-(methoxymethyl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110374795
1-(4-methoxyphenyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 83285028
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44762278
4-methyl-2-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387444
N-[(4-ethylphenyl)methyl]-2-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53100811
3-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 110372204

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide (CID 95082033) is 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide is Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)NC[C@H]4CCCO4)s3)c2C)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is FOLBTPUORXCQIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-12-7-8-16(10-13(12)2)26-15(4)18(24-25-26)21-23-14(3)19(29-21)20(27)22-11-17-6-5-9-28-17/h7-8,10,17H,5-6,9,11H2,1-4H3,(H,22,27)/t17-/m1/s1.
What are the key properties of 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide?
2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 95082033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).