N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide

C12H14N2O2S — CID 110784725

IUPACN-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
SMILESCCC(=O)NCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H14N2O2S/c1-2-11(15)13-6-8-3-4-10-9(5-8)14-12(16)7-17-10/h3-5H,2,6-7H2,1H3,(H,13,15)(H,14,16)
InChIKeyMFNWNVCHYAZALS-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.76
Rot. Bonds3

About N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide

N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide (PubChem CID 110784725) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide.

Molecular Properties

Compound NameN-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
PubChem CID110784725
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
SMILESCCC(=O)NCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H14N2O2S/c1-2-11(15)13-6-8-3-4-10-9(5-8)14-12(16)7-17-10/h3-5H,2,6-7H2,1H3,(H,13,15)(H,14,16)
InChIKeyMFNWNVCHYAZALS-UHFFFAOYSA-N
XLogP1.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784769
1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115192676
2-(2-fluorophenyl)-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]acetamide
CID 110784785
N-[(4-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771492
2-amino-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 115152395
6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 82476497
N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]thiophene-2-carboxamide
CID 110784738
2-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]acetamide
CID 115259923
3-fluoro-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]benzamide
CID 110784744
2-(3-oxo-4H-1,4-benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 110771494
benzyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784771
2-(2-methylphenyl)-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]acetamide
CID 110790833

Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide?
The IUPAC name of N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide (CID 110784725) is N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide.
What is the SMILES notation for N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide?
The canonical SMILES for N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide is CCC(=O)NCc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide?
The InChIKey is MFNWNVCHYAZALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-11(15)13-6-8-3-4-10-9(5-8)14-12(16)7-17-10/h3-5H,2,6-7H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide?
N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide has a molecular weight of 250.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide is sourced from PubChem (CID 110784725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).