4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide

C21H22N4O2S — CID 16897096

IUPAC4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)c(C)c1
InChIInChI=1S/C21H22N4O2S/c1-12-10-13(2)17(14(3)11-12)24-19(26)18-15(4)22-21(28-18)25-20(27)23-16-8-6-5-7-9-16/h5-11H,1-4H3,(H,24,26)(H2,22,23,25,27)
InChIKeyZRHPGLYANANTSD-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.27
Rot. Bonds4

About 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide

4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 16897096) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID16897096
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)c(C)c1
InChIInChI=1S/C21H22N4O2S/c1-12-10-13(2)17(14(3)11-12)24-19(26)18-15(4)22-21(28-18)25-20(27)23-16-8-6-5-7-9-16/h5-11H,1-4H3,(H,24,26)(H2,22,23,25,27)
InChIKeyZRHPGLYANANTSD-UHFFFAOYSA-N
XLogP5.27
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide (CID 16897096) is 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide is Cc1cc(C)c(NC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)c(C)c1.
What is the InChIKey of 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is ZRHPGLYANANTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-12-10-13(2)17(14(3)11-12)24-19(26)18-15(4)22-21(28-18)25-20(27)23-16-8-6-5-7-9-16/h5-11H,1-4H3,(H,24,26)(H2,22,23,25,27).
What are the key properties of 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide?
4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(phenylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16897096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).