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

C19H21N3OS — CID 46859241

IUPAC1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2N=C3CCCCC3C2c2ccccc2)nc1C
InChIInChI=1S/C19H21N3OS/c1-12-18(13(2)23)24-19(20-12)22-17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)21-22/h3-5,8-9,15,17H,6-7,10-11H2,1-2H3
InChIKeyDXUVNKYHCBBCPO-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.76
Rot. Bonds3

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

1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone (PubChem CID 46859241) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone
PubChem CID46859241
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2N=C3CCCCC3C2c2ccccc2)nc1C
InChIInChI=1S/C19H21N3OS/c1-12-18(13(2)23)24-19(20-12)22-17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)21-22/h3-5,8-9,15,17H,6-7,10-11H2,1-2H3
InChIKeyDXUVNKYHCBBCPO-UHFFFAOYSA-N
XLogP4.76
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(Benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 963386
1-[4-Methyl-2-(1-phenylethylamino)-1,3-thiazol-5-yl]ethanone
CID 4880438
[2-(1-Azepanyl)-4-phenyl-1,3-thiazol-5-yl](phenyl)methanone
CID 4437359
2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 5999709
(2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]-4-methyl-5-phenyl-penta-2,4-dien-1-one
CID 5466653
1-(2-(3,5-Diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl)-3-phenyl-2-propen-1-one
CID 5884626
1-[4-Methyl-2-[(4-methylphenyl)methylamino]-1,3-thiazol-5-yl]ethanone
CID 2441961
1-(5-Benzoyl-4-phenyl-1,3-thiazol-2-yl)piperidine
CID 4968501
2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 6260437
[2-(1-Azepanyl)-4-phenyl-1,3-thiazol-5-yl](phenyl)methanone d_5_
CID 11834648
2-[(7E)-7-(4-fluorobenzylidene)-3-(4-fluorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 5868583
[2-(Azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone
CID 11834649

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone (CID 46859241) is 1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(N2N=C3CCCCC3C2c2ccccc2)nc1C.
What is the InChIKey of 1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is DXUVNKYHCBBCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-12-18(13(2)23)24-19(20-12)22-17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)21-22/h3-5,8-9,15,17H,6-7,10-11H2,1-2H3.
What are the key properties of 1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone?
1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 339.46 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(3-phenyl-3,3a,4,5,6,7-hexahydroindazol-2-yl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 46859241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).