1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane

C17H24N2S — CID 64871472

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2csc3ccccc23)CCCN1
InChIInChI=1S/C17H24N2S/c1-2-6-15-12-19(10-5-9-18-15)11-14-13-20-17-8-4-3-7-16(14)17/h3-4,7-8,13,15,18H,2,5-6,9-12H2,1H3
InChIKeyBKYZINSDNXHCBX-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.87
Rot. Bonds4

About 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane

1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane (PubChem CID 64871472) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane
PubChem CID64871472
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2csc3ccccc23)CCCN1
InChIInChI=1S/C17H24N2S/c1-2-6-15-12-19(10-5-9-18-15)11-14-13-20-17-8-4-3-7-16(14)17/h3-4,7-8,13,15,18H,2,5-6,9-12H2,1H3
InChIKeyBKYZINSDNXHCBX-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-benzothiophen-3-ylmethyl)-3-propyl-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-benzothiophen-3-ylmethyl)-3-propylpiperazine
CID 64832605
1-(1-benzothiophen-3-ylmethyl)-2,2-dimethyl-5-propylpiperazine
CID 64840548
1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64869945
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
CID 66807220
(1S)-1-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine
CID 129369862
1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one
CID 63736749
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925714
1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64871078
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
10-(1-benzothiophen-3-ylmethyl)-6,10-diazaspiro[4.6]undecane
CID 64869502
(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 119905365

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane (CID 64871472) is 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane is CCCC1CN(Cc2csc3ccccc23)CCCN1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane?
The InChIKey is BKYZINSDNXHCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-2-6-15-12-19(10-5-9-18-15)11-14-13-20-17-8-4-3-7-16(14)17/h3-4,7-8,13,15,18H,2,5-6,9-12H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane?
1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane has a molecular weight of 288.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 64871472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).