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

C21H28N2O4S — CID 24792507

IUPAC[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(C)CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1
InChIInChI=1S/C21H28N2O4S/c1-13(2)11-16(20(25)22-14-7-3-4-8-14)27-19(24)12-18-21(26)23-15-9-5-6-10-17(15)28-18/h5-6,9-10,13-14,16,18H,3-4,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyQRKKUWXEQRPQET-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.51
Rot. Bonds7

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

[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 24792507) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID24792507
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(C)CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1
InChIInChI=1S/C21H28N2O4S/c1-13(2)11-16(20(25)22-14-7-3-4-8-14)27-19(24)12-18-21(26)23-15-9-5-6-10-17(15)28-18/h5-6,9-10,13-14,16,18H,3-4,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyQRKKUWXEQRPQET-UHFFFAOYSA-N
XLogP3.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 24792507) is [1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CC(C)CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1.
What is the InChIKey of [1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is QRKKUWXEQRPQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-13(2)11-16(20(25)22-14-7-3-4-8-14)27-19(24)12-18-21(26)23-15-9-5-6-10-17(15)28-18/h5-6,9-10,13-14,16,18H,3-4,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of [1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 404.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 24792507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).