N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

C21H28N2O2S — CID 20899639

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCC2=CCCCC2)c2ccccc2S1
InChIInChI=1S/C21H28N2O2S/c1-16-15-23(18-9-5-6-10-19(18)26-16)21(25)12-11-20(24)22-14-13-17-7-3-2-4-8-17/h5-7,9-10,16H,2-4,8,11-15H2,1H3,(H,22,24)
InChIKeyPQJWFYUVOAWELK-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.30
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 20899639) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID20899639
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCC2=CCCCC2)c2ccccc2S1
InChIInChI=1S/C21H28N2O2S/c1-16-15-23(18-9-5-6-10-19(18)26-16)21(25)12-11-20(24)22-14-13-17-7-3-2-4-8-17/h5-7,9-10,16H,2-4,8,11-15H2,1H3,(H,22,24)
InChIKeyPQJWFYUVOAWELK-UHFFFAOYSA-N
XLogP4.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-propylbutanamide
CID 20899630
N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899617
methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
CID 110738049
3-(2-tert-butylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 109014720
N'-[2-(cyclohexen-1-yl)ethyl]-N-heptylbutanediamide
CID 3289082
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-2,3-dihydroindole-1-carboxamide
CID 108988104
N-[2-(cyclohexen-1-yl)ethyl]-3-(1-phenylethylamino)propanamide
CID 109014640
N-[2-(cyclohexen-1-yl)ethyl]-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 109014679
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918
N-[2-(cyclohexen-1-yl)ethyl]-3-(N-ethylanilino)propanamide
CID 109014714
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045
N-[2-(cyclohexen-1-yl)ethyl]-3-(cyclopentylamino)propanamide
CID 109013591

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 20899639) is N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is CC1CN(C(=O)CCC(=O)NCCC2=CCCCC2)c2ccccc2S1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is PQJWFYUVOAWELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16-15-23(18-9-5-6-10-19(18)26-16)21(25)12-11-20(24)22-14-13-17-7-3-2-4-8-17/h5-7,9-10,16H,2-4,8,11-15H2,1H3,(H,22,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 372.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 20899639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).