1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane

C18H22N2O2S — CID 3833825

IUPAC1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1csc(C(c2ccc3c(c2)OCO3)N2CCCNCC2)c1
InChIInChI=1S/C18H22N2O2S/c1-13-9-17(23-11-13)18(20-7-2-5-19-6-8-20)14-3-4-15-16(10-14)22-12-21-15/h3-4,9-11,18-19H,2,5-8,12H2,1H3
InChIKeyFYQFCQMGZJWSOM-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.17
Rot. Bonds3

About 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane

1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 3833825) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID3833825
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1csc(C(c2ccc3c(c2)OCO3)N2CCCNCC2)c1
InChIInChI=1S/C18H22N2O2S/c1-13-9-17(23-11-13)18(20-7-2-5-19-6-8-20)14-3-4-15-16(10-14)22-12-21-15/h3-4,9-11,18-19H,2,5-8,12H2,1H3
InChIKeyFYQFCQMGZJWSOM-UHFFFAOYSA-N
XLogP3.17
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane 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-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3832556
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3817193
1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3747633
1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine
CID 3927305
1-[(2,5-dimethylphenyl)-(4-methylthiophen-2-yl)methyl]piperazine
CID 3304093
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4022492
1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3275679
1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine
CID 95479287
1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171297109
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 3398126
1-[(1S)-1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171297096

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane (CID 3833825) is 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane is Cc1csc(C(c2ccc3c(c2)OCO3)N2CCCNCC2)c1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is FYQFCQMGZJWSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-9-17(23-11-13)18(20-7-2-5-19-6-8-20)14-3-4-15-16(10-14)22-12-21-15/h3-4,9-11,18-19H,2,5-8,12H2,1H3.
What are the key properties of 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane?
1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 330.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 3833825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).