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

C23H27N3O3S — CID 24620146

IUPAC4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccc(CN2CCCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-29-19-9-7-18(8-10-19)15-24-11-4-12-25(14-13-24)22(27)16-26-20-5-2-3-6-21(20)30-17-23(26)28/h2-3,5-10H,4,11-17H2,1H3
InChIKeyXGDQQQRJFQPSAV-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.87
Rot. Bonds5

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

4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 24620146) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID24620146
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccc(CN2CCCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-29-19-9-7-18(8-10-19)15-24-11-4-12-25(14-13-24)22(27)16-26-20-5-2-3-6-21(20)30-17-23(26)28/h2-3,5-10H,4,11-17H2,1H3
InChIKeyXGDQQQRJFQPSAV-UHFFFAOYSA-N
XLogP2.87
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one with MolForge

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Related Compounds

4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
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
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 134031168
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46510211
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55518290
1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 30954023
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 24620146) is 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is COc1ccc(CN2CCCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is XGDQQQRJFQPSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-29-19-9-7-18(8-10-19)15-24-11-4-12-25(14-13-24)22(27)16-26-20-5-2-3-6-21(20)30-17-23(26)28/h2-3,5-10H,4,11-17H2,1H3.
What are the key properties of 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 425.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 24620146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).