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

C15H20N4O3S — CID 137098173

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one
SMILESCC(CC(=O)N1CC[C@@H](N)C1)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H20N4O3S/c1-10(8-14(20)19-7-6-11(16)9-19)17-15-12-4-2-3-5-13(12)23(21,22)18-15/h2-5,10-11H,6-9,16H2,1H3,(H,17,18)/t10?,11-/m1/s1
InChIKeyKYCWAVJYMWPQRX-RRKGBCIJSA-N
MW336.42 g/mol
LogP0.06
Rot. Bonds3

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

1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one (PubChem CID 137098173) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one
PubChem CID137098173
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one
SMILESCC(CC(=O)N1CC[C@@H](N)C1)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H20N4O3S/c1-10(8-14(20)19-7-6-11(16)9-19)17-15-12-4-2-3-5-13(12)23(21,22)18-15/h2-5,10-11H,6-9,16H2,1H3,(H,17,18)/t10?,11-/m1/s1
InChIKeyKYCWAVJYMWPQRX-RRKGBCIJSA-N
XLogP0.06
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.06
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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 137094577
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
CID 137098157
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 137064281
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
CID 137047169
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135550377
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135997865
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893546
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136755489

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one (CID 137098173) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one is CC(CC(=O)N1CC[C@@H](N)C1)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one?
The InChIKey is KYCWAVJYMWPQRX-RRKGBCIJSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-10(8-14(20)19-7-6-11(16)9-19)17-15-12-4-2-3-5-13(12)23(21,22)18-15/h2-5,10-11H,6-9,16H2,1H3,(H,17,18)/t10?,11-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one has a molecular weight of 336.42 g/mol, XLogP of 0.06, 3 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]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one is sourced from PubChem (CID 137098173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).