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

C22H21FN4O3S — CID 89459557

IUPAC(1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCCn1ncc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4OC)nc3C)ccc21
InChIInChI=1S/C22H21FN4O3S/c1-4-27-18-8-5-14(9-15(18)11-24-27)12-30-22(28)26-20-13(2)25-21(31-20)17-7-6-16(23)10-19(17)29-3/h5-11H,4,12H2,1-3H3,(H,26,28)
InChIKeyOHSQVVJXXHQTPV-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.38
Rot. Bonds6

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

(1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89459557) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is (1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89459557
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name(1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCCn1ncc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4OC)nc3C)ccc21
InChIInChI=1S/C22H21FN4O3S/c1-4-27-18-8-5-14(9-15(18)11-24-27)12-30-22(28)26-20-13(2)25-21(31-20)17-7-6-16(23)10-19(17)29-3/h5-11H,4,12H2,1-3H3,(H,26,28)
InChIKeyOHSQVVJXXHQTPV-UHFFFAOYSA-N
XLogP5.38
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89459557) is (1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is CCn1ncc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4OC)nc3C)ccc21.
What is the InChIKey of (1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is OHSQVVJXXHQTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-4-27-18-8-5-14(9-15(18)11-24-27)12-30-22(28)26-20-13(2)25-21(31-20)17-7-6-16(23)10-19(17)29-3/h5-11H,4,12H2,1-3H3,(H,26,28).
What are the key properties of (1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
(1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89459557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).