N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C18H16N2O4S — CID 4993985

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCC3COc4ccccc4O3)cc2N1
InChIInChI=1S/C18H16N2O4S/c21-17-10-25-16-6-5-11(7-13(16)20-17)18(22)19-8-12-9-23-14-3-1-2-4-15(14)24-12/h1-7,12H,8-10H2,(H,19,22)(H,20,21)
InChIKeyMRLPTHPYLCMPJZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.30
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 4993985) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID4993985
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCC3COc4ccccc4O3)cc2N1
InChIInChI=1S/C18H16N2O4S/c21-17-10-25-16-6-5-11(7-13(16)20-17)18(22)19-8-12-9-23-14-3-1-2-4-15(14)24-12/h1-7,12H,8-10H2,(H,19,22)(H,20,21)
InChIKeyMRLPTHPYLCMPJZ-UHFFFAOYSA-N
XLogP2.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
CID 8872749
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
CID 55684888
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 4993985) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1CSc2ccc(C(=O)NCC3COc4ccccc4O3)cc2N1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is MRLPTHPYLCMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-17-10-25-16-6-5-11(7-13(16)20-17)18(22)19-8-12-9-23-14-3-1-2-4-15(14)24-12/h1-7,12H,8-10H2,(H,19,22)(H,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4993985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).