6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one

C17H21N3O3S — CID 110805820

IUPAC6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C17H21N3O3S/c1-2-16(22)19-6-3-7-20(9-8-19)17(23)12-4-5-14-13(10-12)18-15(21)11-24-14/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,21)
InChIKeyFFHNPHNNYRSEKA-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.82
Rot. Bonds2

About 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one

6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one (PubChem CID 110805820) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
PubChem CID110805820
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C17H21N3O3S/c1-2-16(22)19-6-3-7-20(9-8-19)17(23)12-4-5-14-13(10-12)18-15(21)11-24-14/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,21)
InChIKeyFFHNPHNNYRSEKA-UHFFFAOYSA-N
XLogP1.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 17424020
6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 42408045
6-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 38390238
6-(4-cyclohexylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 167804187
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-4-carboxamide
CID 110764904
N-methyl-N-[1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidin-4-yl]acetamide
CID 48734831
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
CID 4842542
methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808899
6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 61411079
6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 8832374
6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 4857516

Frequently Asked Questions

What is the IUPAC name of 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one (CID 110805820) is 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one is CCC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)CS3)CC1.
What is the InChIKey of 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is FFHNPHNNYRSEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-16(22)19-6-3-7-20(9-8-19)17(23)12-4-5-14-13(10-12)18-15(21)11-24-14/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,21).
What are the key properties of 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one?
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 347.44 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 110805820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).