N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

C21H28N2O2S — CID 56560249

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC(NC(=O)CCC(=O)N1CCSc2ccccc21)C1CC2CCC1C2
InChIInChI=1S/C21H28N2O2S/c1-14(17-13-15-6-7-16(17)12-15)22-20(24)8-9-21(25)23-10-11-26-19-5-3-2-4-18(19)23/h2-5,14-17H,6-13H2,1H3,(H,22,24)
InChIKeyLRNPCUHQQQWGNA-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.85
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 56560249) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID56560249
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC(NC(=O)CCC(=O)N1CCSc2ccccc21)C1CC2CCC1C2
InChIInChI=1S/C21H28N2O2S/c1-14(17-13-15-6-7-16(17)12-15)22-20(24)8-9-21(25)23-10-11-26-19-5-3-2-4-18(19)23/h2-5,14-17H,6-13H2,1H3,(H,22,24)
InChIKeyLRNPCUHQQQWGNA-UHFFFAOYSA-N
XLogP3.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 98755354
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide
CID 56562277
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750861
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
CID 108808723
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56562998
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 98161251

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 56560249) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is CC(NC(=O)CCC(=O)N1CCSc2ccccc21)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is LRNPCUHQQQWGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-14(17-13-15-6-7-16(17)12-15)22-20(24)8-9-21(25)23-10-11-26-19-5-3-2-4-18(19)23/h2-5,14-17H,6-13H2,1H3,(H,22,24).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 372.53 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 56560249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).