1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione

C24H29N3O3S — CID 56567166

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCOc1ccc(N2CCCN(C(=O)CCC(=O)N3CCSc4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-30-20-9-7-19(8-10-20)25-13-4-14-26(16-15-25)23(28)11-12-24(29)27-17-18-31-22-6-3-2-5-21(22)27/h2-3,5-10H,4,11-18H2,1H3
InChIKeyCFPWBTZOQGEGBW-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.65
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione (PubChem CID 56567166) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
PubChem CID56567166
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCOc1ccc(N2CCCN(C(=O)CCC(=O)N3CCSc4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-30-20-9-7-19(8-10-20)25-13-4-14-26(16-15-25)23(28)11-12-24(29)27-17-18-31-22-6-3-2-5-21(22)27/h2-3,5-10H,4,11-18H2,1H3
InChIKeyCFPWBTZOQGEGBW-UHFFFAOYSA-N
XLogP3.65
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 20899558
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56566793
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918533
[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
CID 982285
N-[1-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 56565021
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 55918821
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
CID 56565989

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione (CID 56567166) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione is COc1ccc(N2CCCN(C(=O)CCC(=O)N3CCSc4ccccc43)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The InChIKey is CFPWBTZOQGEGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-30-20-9-7-19(8-10-20)25-13-4-14-26(16-15-25)23(28)11-12-24(29)27-17-18-31-22-6-3-2-5-21(22)27/h2-3,5-10H,4,11-18H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione has a molecular weight of 439.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione is sourced from PubChem (CID 56567166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).