6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one

C22H25N3O2S — CID 17424020

IUPAC6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-16-3-5-17(6-4-16)14-24-9-2-10-25(12-11-24)22(27)18-7-8-20-19(13-18)23-21(26)15-28-20/h3-8,13H,2,9-12,14-15H2,1H3,(H,23,26)
InChIKeyGGWLIMFJTRJERM-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.39
Rot. Bonds3

About 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one

6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 17424020) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID17424020
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-16-3-5-17(6-4-16)14-24-9-2-10-25(12-11-24)22(27)18-7-8-20-19(13-18)23-21(26)15-28-20/h3-8,13H,2,9-12,14-15H2,1H3,(H,23,26)
InChIKeyGGWLIMFJTRJERM-UHFFFAOYSA-N
XLogP3.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 110805820
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
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
6-(4-cyclohexylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 167804187
N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55641895
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-4-carboxamide
CID 110764904
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
N-methyl-N-[1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidin-4-yl]acetamide
CID 48734831
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 17424020) is 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one is Cc1ccc(CN2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1.
What is the InChIKey of 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is GGWLIMFJTRJERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-16-3-5-17(6-4-16)14-24-9-2-10-25(12-11-24)22(27)18-7-8-20-19(13-18)23-21(26)15-28-20/h3-8,13H,2,9-12,14-15H2,1H3,(H,23,26).
What are the key properties of 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one?
6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 395.53 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 17424020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).