[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium

C22H26N3O2S+ — CID 9053809

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium
SMILESC[NH+](CC(=O)NC1CC1)CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O2S/c1-24(13-21(26)23-17-11-12-17)14-22(27)25-18-9-5-6-10-20(18)28-15-19(25)16-7-3-2-4-8-16/h2-10,17,19H,11-15H2,1H3,(H,23,26)/p+1/t19-/m0/s1
InChIKeyKLFSTTTZAKDDPV-IBGZPJMESA-O
MW396.54 g/mol
LogP1.66
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium

[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium (PubChem CID 9053809) has the molecular formula C22H26N3O2S+ and a molecular weight of 396.54 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium
PubChem CID9053809
Molecular FormulaC22H26N3O2S+
Molecular Weight396.54 g/mol
Exact Mass396.17
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium
SMILESC[NH+](CC(=O)NC1CC1)CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O2S/c1-24(13-21(26)23-17-11-12-17)14-22(27)25-18-9-5-6-10-20(18)28-15-19(25)16-7-3-2-4-8-16/h2-10,17,19H,11-15H2,1H3,(H,23,26)/p+1/t19-/m0/s1
InChIKeyKLFSTTTZAKDDPV-IBGZPJMESA-O
XLogP1.66
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium with MolForge

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Related Compounds

[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
CID 7699247
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate
CID 7696027
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696312
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696315
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 8023681
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053335
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(E)-3-phenylprop-2-enyl]azanium
CID 8909754
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 7701742
1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 26919090
5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione
CID 45354102
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 24602141
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 41217173

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium (CID 9053809) is [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium is C[NH+](CC(=O)NC1CC1)CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium?
The InChIKey is KLFSTTTZAKDDPV-IBGZPJMESA-O. The full InChI is InChI=1S/C22H25N3O2S/c1-24(13-21(26)23-17-11-12-17)14-22(27)25-18-9-5-6-10-20(18)28-15-19(25)16-7-3-2-4-8-16/h2-10,17,19H,11-15H2,1H3,(H,23,26)/p+1/t19-/m0/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium?
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium has a molecular weight of 396.54 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]azanium is sourced from PubChem (CID 9053809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).