4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C21H19N3O3S — CID 146579067

IUPAC4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3)o1
InChIInChI=1S/C21H19N3O3S/c1-14-10-22-19(27-14)11-23-21(26)16-7-8-18-17(9-16)24(20(25)13-28-18)12-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,23,26)
InChIKeyQRWBPUXCATVMIY-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.55
Rot. Bonds5

About 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 146579067) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID146579067
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3)o1
InChIInChI=1S/C21H19N3O3S/c1-14-10-22-19(27-14)11-23-21(26)16-7-8-18-17(9-16)24(20(25)13-28-18)12-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,23,26)
InChIKeyQRWBPUXCATVMIY-UHFFFAOYSA-N
XLogP3.55
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-[[2-[(5-methyl-1,3-oxazol-2-yl)methylamino]phenyl]methyl]thiophene-2-carboxamide
CID 75427344
7-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373215
7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373218
10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373230
10-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373329
2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373331
8-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373406
9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373501
2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373510
8-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373535
9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373600
10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 123705384

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 146579067) is 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cnc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3)o1.
What is the InChIKey of 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is QRWBPUXCATVMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-10-22-19(27-14)11-23-21(26)16-7-8-18-17(9-16)24(20(25)13-28-18)12-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,23,26).
What are the key properties of 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 146579067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).