(2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

C22H21FN4O2S — CID 89459583

IUPAC(2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCCn1cc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4C)nc3C)ccc2n1
InChIInChI=1S/C22H21FN4O2S/c1-4-27-11-16-10-15(5-8-19(16)26-27)12-29-22(28)25-20-14(3)24-21(30-20)18-7-6-17(23)9-13(18)2/h5-11H,4,12H2,1-3H3,(H,25,28)
InChIKeyILWBQQHMRCDJMC-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.68
Rot. Bonds5

About (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

(2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89459583) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89459583
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name(2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCCn1cc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4C)nc3C)ccc2n1
InChIInChI=1S/C22H21FN4O2S/c1-4-27-11-16-10-15(5-8-19(16)26-27)12-29-22(28)25-20-14(3)24-21(30-20)18-7-6-17(23)9-13(18)2/h5-11H,4,12H2,1-3H3,(H,25,28)
InChIKeyILWBQQHMRCDJMC-UHFFFAOYSA-N
XLogP5.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89459583) is (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is CCn1cc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4C)nc3C)ccc2n1.
What is the InChIKey of (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is ILWBQQHMRCDJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-4-27-11-16-10-15(5-8-19(16)26-27)12-29-22(28)25-20-14(3)24-21(30-20)18-7-6-17(23)9-13(18)2/h5-11H,4,12H2,1-3H3,(H,25,28).
What are the key properties of (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
(2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 424.50 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89459583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).