(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide

C17H23N3O3S — CID 9227813

IUPAC(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H23N3O3S/c1-3-9-18-17(23)12(2)19-15(21)8-10-20-13-6-4-5-7-14(13)24-11-16(20)22/h4-7,12H,3,8-11H2,1-2H3,(H,18,23)(H,19,21)/t12-/m0/s1
InChIKeyUXZIJQBYNXGGJA-LBPRGKRZSA-N
MW349.46 g/mol
LogP1.55
Rot. Bonds7

About (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide

(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide (PubChem CID 9227813) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide
PubChem CID9227813
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H23N3O3S/c1-3-9-18-17(23)12(2)19-15(21)8-10-20-13-6-4-5-7-14(13)24-11-16(20)22/h4-7,12H,3,8-11H2,1-2H3,(H,18,23)(H,19,21)/t12-/m0/s1
InChIKeyUXZIJQBYNXGGJA-LBPRGKRZSA-N
XLogP1.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9192811
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9225152
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9427016
N-butan-2-yl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanamide
CID 71936370
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 46479053
4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 35236252
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-propylpiperidin-4-yl)propanamide
CID 9293082
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide (CID 9227813) is (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide?
The InChIKey is UXZIJQBYNXGGJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-9-18-17(23)12(2)19-15(21)8-10-20-13-6-4-5-7-14(13)24-11-16(20)22/h4-7,12H,3,8-11H2,1-2H3,(H,18,23)(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide?
(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide has a molecular weight of 349.46 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide is sourced from PubChem (CID 9227813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).