4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one

C22H25N3O2S — CID 18157500

IUPAC4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)CSc2ccccc21)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O2S/c26-21(16-25-19-9-4-5-10-20(19)28-17-22(25)27)24-12-6-11-23(13-14-24)15-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2
InChIKeyMTQQAEMPQBVNLB-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.86
Rot. Bonds4

About 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one

4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 18157500) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID18157500
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)CSc2ccccc21)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O2S/c26-21(16-25-19-9-4-5-10-20(19)28-17-22(25)27)24-12-6-11-23(13-14-24)15-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2
InChIKeyMTQQAEMPQBVNLB-UHFFFAOYSA-N
XLogP2.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 24620146
4-[2-oxo-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3829623
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95334203
2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43044215
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9041546
4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95590167
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one
CID 3990370
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
1-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 30470000

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one (CID 18157500) is 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one is O=C(CN1C(=O)CSc2ccccc21)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is MTQQAEMPQBVNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-21(16-25-19-9-4-5-10-20(19)28-17-22(25)27)24-12-6-11-23(13-14-24)15-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2.
What are the key properties of 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 395.53 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 18157500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).