[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C19H24N2O4S — CID 6487436

IUPAC[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1
InChIInChI=1S/C19H24N2O4S/c1-2-14(18(23)20-12-7-3-4-8-12)25-17(22)11-16-19(24)21-13-9-5-6-10-15(13)26-16/h5-6,9-10,12,14,16H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,24)
InChIKeyMDVGVNRUFCOTKO-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.87
Rot. Bonds6

About [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 6487436) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID6487436
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1
InChIInChI=1S/C19H24N2O4S/c1-2-14(18(23)20-12-7-3-4-8-12)25-17(22)11-16-19(24)21-13-9-5-6-10-15(13)26-16/h5-6,9-10,12,14,16H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,24)
InChIKeyMDVGVNRUFCOTKO-UHFFFAOYSA-N
XLogP2.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 6487436) is [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1.
What is the InChIKey of [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is MDVGVNRUFCOTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-2-14(18(23)20-12-7-3-4-8-12)25-17(22)11-16-19(24)21-13-9-5-6-10-15(13)26-16/h5-6,9-10,12,14,16H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 376.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 6487436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).