1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone

C22H26N2OS — CID 4751370

IUPAC1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone
SMILESCC(C)(C)c1ccc(C(=O)CN(C2=NCCCS2)c2ccccc2)cc1
InChIInChI=1S/C22H26N2OS/c1-22(2,3)18-12-10-17(11-13-18)20(25)16-24(19-8-5-4-6-9-19)21-23-14-7-15-26-21/h4-6,8-13H,7,14-16H2,1-3H3
InChIKeyAUAGXBKKUWARAX-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.17
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone

1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone (PubChem CID 4751370) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone
PubChem CID4751370
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone
SMILESCC(C)(C)c1ccc(C(=O)CN(C2=NCCCS2)c2ccccc2)cc1
InChIInChI=1S/C22H26N2OS/c1-22(2,3)18-12-10-17(11-13-18)20(25)16-24(19-8-5-4-6-9-19)21-23-14-7-15-26-21/h4-6,8-13H,7,14-16H2,1-3H3
InChIKeyAUAGXBKKUWARAX-UHFFFAOYSA-N
XLogP5.17
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone (CID 4751370) is 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone is CC(C)(C)c1ccc(C(=O)CN(C2=NCCCS2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone?
The InChIKey is AUAGXBKKUWARAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-22(2,3)18-12-10-17(11-13-18)20(25)16-24(19-8-5-4-6-9-19)21-23-14-7-15-26-21/h4-6,8-13H,7,14-16H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone?
1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone has a molecular weight of 366.53 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone is sourced from PubChem (CID 4751370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).