1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

C23H28N2O3S — CID 4669160

IUPAC1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2csc3ccccc23)N2CCCNCC2)cc1OC
InChIInChI=1S/C23H28N2O3S/c1-26-19-14-21(28-3)20(27-2)13-17(19)23(25-11-6-9-24-10-12-25)18-15-29-22-8-5-4-7-16(18)22/h4-5,7-8,13-15,23-24H,6,9-12H2,1-3H3
InChIKeyHSOXTWDSQAEPGL-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.31
Rot. Bonds6

About 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 4669160) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID4669160
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2csc3ccccc23)N2CCCNCC2)cc1OC
InChIInChI=1S/C23H28N2O3S/c1-26-19-14-21(28-3)20(27-2)13-17(19)23(25-11-6-9-24-10-12-25)18-15-29-22-8-5-4-7-16(18)22/h4-5,7-8,13-15,23-24H,6,9-12H2,1-3H3
InChIKeyHSOXTWDSQAEPGL-UHFFFAOYSA-N
XLogP4.31
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 5193096
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3935923
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3503340
1-[1-benzothiophen-3-yl-(2-bromophenyl)methyl]piperazine
CID 3947459
1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane
CID 5113669
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[(1R)-1-(1-benzothiophen-3-yl)-2,2-dimethylpropyl]piperazine
CID 171290243
1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3824077

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 4669160) is 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is COc1cc(OC)c(C(c2csc3ccccc23)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is HSOXTWDSQAEPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-26-19-14-21(28-3)20(27-2)13-17(19)23(25-11-6-9-24-10-12-25)18-15-29-22-8-5-4-7-16(18)22/h4-5,7-8,13-15,23-24H,6,9-12H2,1-3H3.
What are the key properties of 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 412.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4669160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).