4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide

C20H19N3O3S — CID 142502236

IUPAC4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ncco1)c1ccc2c(c1)N(CC1=CCCC=C1)C(=O)CS2
InChIInChI=1S/C20H19N3O3S/c24-19-13-27-17-7-6-15(20(25)22-11-18-21-8-9-26-18)10-16(17)23(19)12-14-4-2-1-3-5-14/h2,4-10H,1,3,11-13H2,(H,22,25)
InChIKeyLUYIQBHLGSIBPJ-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.32
Rot. Bonds5

About 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide

4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 142502236) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID142502236
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ncco1)c1ccc2c(c1)N(CC1=CCCC=C1)C(=O)CS2
InChIInChI=1S/C20H19N3O3S/c24-19-13-27-17-7-6-15(20(25)22-11-18-21-8-9-26-18)10-16(17)23(19)12-14-4-2-1-3-5-14/h2,4-10H,1,3,11-13H2,(H,22,25)
InChIKeyLUYIQBHLGSIBPJ-UHFFFAOYSA-N
XLogP3.32
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 142502277
4-(3-fluoro-2-formylphenyl)sulfanyl-3-(methylamino)-N-[2-(1,3-oxazol-5-yl)ethyl]benzamide
CID 144921901
N-(1,3-oxazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 91266719
2-(1,3-oxazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 140503385
2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 142502293
4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579067
4-benzyl-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579266
1,2,4-trimethyl-N-(1,3-oxazol-2-ylmethyl)-3-oxo-2H-quinoxaline-6-carboxamide
CID 178693131
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 87043313
3-amino-N-ethyl-4-(1,3-oxazol-2-ylsulfanyl)benzamide
CID 106921381
3-amino-N,N-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)benzamide
CID 106921432
3-amino-N-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzamide
CID 113893328

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 142502236) is 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCc1ncco1)c1ccc2c(c1)N(CC1=CCCC=C1)C(=O)CS2.
What is the InChIKey of 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is LUYIQBHLGSIBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-19-13-27-17-7-6-15(20(25)22-11-18-21-8-9-26-18)10-16(17)23(19)12-14-4-2-1-3-5-14/h2,4-10H,1,3,11-13H2,(H,22,25).
What are the key properties of 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 142502236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).