N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide

C21H22N6O3S — CID 67967927

IUPACN-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-c2oc(C)nc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)cs3)n2)c1
InChIInChI=1S/C21H22N6O3S/c1-12-6-5-7-14(8-12)19-18(23-13(2)30-19)20(28)25-16-9-22-27(26-16)10-17-24-15(11-31-17)21(3,4)29/h5-9,11,29H,10H2,1-4H3,(H,25,26,28)
InChIKeyCCFJOASGKBVUOZ-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.53
Rot. Bonds6

About N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide

N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 67967927) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
PubChem CID67967927
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-c2oc(C)nc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)cs3)n2)c1
InChIInChI=1S/C21H22N6O3S/c1-12-6-5-7-14(8-12)19-18(23-13(2)30-19)20(28)25-16-9-22-27(26-16)10-17-24-15(11-31-17)21(3,4)29/h5-9,11,29H,10H2,1-4H3,(H,25,26,28)
InChIKeyCCFJOASGKBVUOZ-UHFFFAOYSA-N
XLogP3.53
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (CID 67967927) is N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is Cc1cccc(-c2oc(C)nc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)cs3)n2)c1.
What is the InChIKey of N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is CCFJOASGKBVUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-12-6-5-7-14(8-12)19-18(23-13(2)30-19)20(28)25-16-9-22-27(26-16)10-17-24-15(11-31-17)21(3,4)29/h5-9,11,29H,10H2,1-4H3,(H,25,26,28).
What are the key properties of N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 67967927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).