benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate

C22H23N3O3S — CID 21137645

IUPACbenzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1cc(C)c(NC(=O)c2sc(NC(=O)OCc3ccccc3)nc2C)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-13-10-14(2)18(15(3)11-13)24-20(26)19-16(4)23-21(29-19)25-22(27)28-12-17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H,24,26)(H,23,25,27)
InChIKeyILACNLJWXIXYPV-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.38
Rot. Bonds5

About benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate

benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 21137645) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate
PubChem CID21137645
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namebenzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1cc(C)c(NC(=O)c2sc(NC(=O)OCc3ccccc3)nc2C)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-13-10-14(2)18(15(3)11-13)24-20(26)19-16(4)23-21(29-19)25-22(27)28-12-17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H,24,26)(H,23,25,27)
InChIKeyILACNLJWXIXYPV-UHFFFAOYSA-N
XLogP5.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate (CID 21137645) is benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate is Cc1cc(C)c(NC(=O)c2sc(NC(=O)OCc3ccccc3)nc2C)c(C)c1.
What is the InChIKey of benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is ILACNLJWXIXYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-13-10-14(2)18(15(3)11-13)24-20(26)19-16(4)23-21(29-19)25-22(27)28-12-17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H,24,26)(H,23,25,27).
What are the key properties of benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate?
benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 409.51 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-methyl-5-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 21137645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).