[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate

C22H22N4O2S — CID 89459685

IUPAC[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate
SMILESCc1ccc(-c2nc(C)c(COC(=O)Nc3ccc4c(cnn4C)c3)s2)c(C)c1
InChIInChI=1S/C22H22N4O2S/c1-13-5-7-18(14(2)9-13)21-24-15(3)20(29-21)12-28-22(27)25-17-6-8-19-16(10-17)11-23-26(19)4/h5-11H,12H2,1-4H3,(H,25,27)
InChIKeyBMRFQNWJGAKDMH-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.37
Rot. Bonds4

About [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate

[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate (PubChem CID 89459685) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate
PubChem CID89459685
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate
SMILESCc1ccc(-c2nc(C)c(COC(=O)Nc3ccc4c(cnn4C)c3)s2)c(C)c1
InChIInChI=1S/C22H22N4O2S/c1-13-5-7-18(14(2)9-13)21-24-15(3)20(29-21)12-28-22(27)25-17-6-8-19-16(10-17)11-23-26(19)4/h5-11H,12H2,1-4H3,(H,25,27)
InChIKeyBMRFQNWJGAKDMH-UHFFFAOYSA-N
XLogP5.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate?
The IUPAC name of [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate (CID 89459685) is [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate is Cc1ccc(-c2nc(C)c(COC(=O)Nc3ccc4c(cnn4C)c3)s2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate?
The InChIKey is BMRFQNWJGAKDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13-5-7-18(14(2)9-13)21-24-15(3)20(29-21)12-28-22(27)25-17-6-8-19-16(10-17)11-23-26(19)4/h5-11H,12H2,1-4H3,(H,25,27).
What are the key properties of [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate?
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate has a molecular weight of 406.51 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylindazol-5-yl)carbamate is sourced from PubChem (CID 89459685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).