(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide

C15H19N3O3S — CID 8751407

IUPAC(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
SMILESCCNC(=O)[C@H](C)NC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C15H19N3O3S/c1-3-16-14(20)9(2)17-13(19)8-12-15(21)18-10-6-4-5-7-11(10)22-12/h4-7,9,12H,3,8H2,1-2H3,(H,16,20)(H,17,19)(H,18,21)/t9-,12-/m0/s1
InChIKeyYURZABOJXJAQOH-CABZTGNLSA-N
MW321.40 g/mol
LogP1.13
Rot. Bonds5

About (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide

(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide (PubChem CID 8751407) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
PubChem CID8751407
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
SMILESCCNC(=O)[C@H](C)NC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C15H19N3O3S/c1-3-16-14(20)9(2)17-13(19)8-12-15(21)18-10-6-4-5-7-11(10)22-12/h4-7,9,12H,3,8H2,1-2H3,(H,16,20)(H,17,19)(H,18,21)/t9-,12-/m0/s1
InChIKeyYURZABOJXJAQOH-CABZTGNLSA-N
XLogP1.13
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide with MolForge

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Related Compounds

(2R)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751402
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[2-(ethylamino)-2-oxoethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9224548
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
CID 125148931
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55510985
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006978
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006980
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
N-[(1R)-1-(furan-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9481930
N-(2-ethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 701747
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide (CID 8751407) is (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide is CCNC(=O)[C@H](C)NC(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide?
The InChIKey is YURZABOJXJAQOH-CABZTGNLSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-16-14(20)9(2)17-13(19)8-12-15(21)18-10-6-4-5-7-11(10)22-12/h4-7,9,12H,3,8H2,1-2H3,(H,16,20)(H,17,19)(H,18,21)/t9-,12-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide?
(2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide has a molecular weight of 321.40 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide is sourced from PubChem (CID 8751407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).