1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

C21H25N3O2S — CID 4659909

IUPAC1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCOc1ccc(C2C3CCCCC3=NN2c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C21H25N3O2S/c1-4-26-16-11-9-15(10-12-16)19-17-7-5-6-8-18(17)23-24(19)21-22-13(2)20(27-21)14(3)25/h9-12,17,19H,4-8H2,1-3H3
InChIKeyIKIVPWYLLJCLOA-UHFFFAOYSA-N
MW383.52 g/mol
LogP5.16
Rot. Bonds5

About 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 4659909) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID4659909
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCOc1ccc(C2C3CCCCC3=NN2c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C21H25N3O2S/c1-4-26-16-11-9-15(10-12-16)19-17-7-5-6-8-18(17)23-24(19)21-22-13(2)20(27-21)14(3)25/h9-12,17,19H,4-8H2,1-3H3
InChIKeyIKIVPWYLLJCLOA-UHFFFAOYSA-N
XLogP5.16
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 4659909) is 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is CCOc1ccc(C2C3CCCCC3=NN2c2nc(C)c(C(C)=O)s2)cc1.
What is the InChIKey of 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is IKIVPWYLLJCLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-26-16-11-9-15(10-12-16)19-17-7-5-6-8-18(17)23-24(19)21-22-13(2)20(27-21)14(3)25/h9-12,17,19H,4-8H2,1-3H3.
What are the key properties of 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 383.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-ethoxyphenyl)-3,3a,4,5,6,7-hexahydroindazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 4659909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).