1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one

C17H24N4O3S — CID 137098157

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
SMILESCC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C17H24N4O3S/c1-11(2)9-14(17(22)21-8-7-12(18)10-21)19-16-13-5-3-4-6-15(13)25(23,24)20-16/h3-6,11-12,14H,7-10,18H2,1-2H3,(H,19,20)/t12-,14?/m1/s1
InChIKeyJSRYULVLGIJIJZ-PUODRLBUSA-N
MW364.47 g/mol
LogP0.70
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one (PubChem CID 137098157) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
PubChem CID137098157
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
SMILESCC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C17H24N4O3S/c1-11(2)9-14(17(22)21-8-7-12(18)10-21)19-16-13-5-3-4-6-15(13)25(23,24)20-16/h3-6,11-12,14H,7-10,18H2,1-2H3,(H,19,20)/t12-,14?/m1/s1
InChIKeyJSRYULVLGIJIJZ-PUODRLBUSA-N
XLogP0.70
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]pentan-1-one
CID 137119939
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one
CID 137098173
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 137064281
N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide
CID 136933022
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
CID 135756561
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135997865
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135550377
N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride
CID 137036778
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
CID 137052376

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one (CID 137098157) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one is CC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one?
The InChIKey is JSRYULVLGIJIJZ-PUODRLBUSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-11(2)9-14(17(22)21-8-7-12(18)10-21)19-16-13-5-3-4-6-15(13)25(23,24)20-16/h3-6,11-12,14H,7-10,18H2,1-2H3,(H,19,20)/t12-,14?/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one has a molecular weight of 364.47 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one is sourced from PubChem (CID 137098157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).