methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate

C17H21N3O4S — CID 110808899

IUPACmethyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C17H21N3O4S/c1-24-17(23)20-6-2-5-19(7-8-20)16(22)10-12-3-4-14-13(9-12)18-15(21)11-25-14/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,21)
InChIKeyOZTAWHXPGSYFAV-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.57
Rot. Bonds2

About methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate

methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110808899) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110808899
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namemethyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C17H21N3O4S/c1-24-17(23)20-6-2-5-19(7-8-20)16(22)10-12-3-4-14-13(9-12)18-15(21)11-25-14/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,21)
InChIKeyOZTAWHXPGSYFAV-UHFFFAOYSA-N
XLogP1.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 110805820
N-[(4-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771492
methyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784769
N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 110784725
2-(3-oxo-4H-1,4-benzothiazin-6-yl)-N-phenylacetamide
CID 110771518
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808896
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771530
N-(5-chloro-2-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771540
6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 17424020
N-[4-(dimethylamino)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771553

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate (CID 110808899) is methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)NC(=O)CS3)CC1.
What is the InChIKey of methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is OZTAWHXPGSYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-24-17(23)20-6-2-5-19(7-8-20)16(22)10-12-3-4-14-13(9-12)18-15(21)11-25-14/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,21).
What are the key properties of methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate?
methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).