2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C21H25N3O3S — CID 46352700

IUPAC2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCC1CN(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2S1
InChIInChI=1S/C21H25N3O3S/c1-2-16-14-24(17-6-3-4-8-19(17)28-16)15-20(25)22-9-11-23(12-10-22)21(26)18-7-5-13-27-18/h3-8,13,16H,2,9-12,14-15H2,1H3
InChIKeyNSTUDRBTJRBVTQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.95
Rot. Bonds4

About 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 46352700) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID46352700
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCC1CN(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2S1
InChIInChI=1S/C21H25N3O3S/c1-2-16-14-24(17-6-3-4-8-19(17)28-16)15-20(25)22-9-11-23(12-10-22)21(26)18-7-5-13-27-18/h3-8,13,16H,2,9-12,14-15H2,1H3
InChIKeyNSTUDRBTJRBVTQ-UHFFFAOYSA-N
XLogP2.95
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068775
2-(2-ethylpiperidin-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004627
N-(1-benzylpiperidin-4-yl)-2-[(2S)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875411
1-ethyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 38909999
2-[(2S)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 92713185
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
1-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one
CID 74239747
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8544458
N-(3,5-dimethylphenyl)-2-[(2S)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875399

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 46352700) is 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is CCC1CN(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2S1.
What is the InChIKey of 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is NSTUDRBTJRBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-16-14-24(17-6-3-4-8-19(17)28-16)15-20(25)22-9-11-23(12-10-22)21(26)18-7-5-13-27-18/h3-8,13,16H,2,9-12,14-15H2,1H3.
What are the key properties of 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 399.52 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46352700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).