1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane

C14H18N2S — CID 130343643

IUPAC1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane
SMILESCC1CNCCN(c2cccc3sccc23)C1
InChIInChI=1S/C14H18N2S/c1-11-9-15-6-7-16(10-11)13-3-2-4-14-12(13)5-8-17-14/h2-5,8,11,15H,6-7,9-10H2,1H3
InChIKeyMJIFNEBRSVULET-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.95
Rot. Bonds1

About 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane

1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane (PubChem CID 130343643) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane
PubChem CID130343643
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane
SMILESCC1CNCCN(c2cccc3sccc23)C1
InChIInChI=1S/C14H18N2S/c1-11-9-15-6-7-16(10-11)13-3-2-4-14-12(13)5-8-17-14/h2-5,8,11,15H,6-7,9-10H2,1H3
InChIKeyMJIFNEBRSVULET-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-4-yl)piperazine;methane
CID 161016318
1-(1-benzothiophen-4-yl)-2-methylpiperazine;dihydrochloride
CID 57482543
5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155345643
6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane
CID 62809368
1-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propan-1-ol
CID 158026538
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-5-oxohexyl]piperazin-2-one;hydrochloride
CID 69099544
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
1-(1-benzothiophen-3-yl)piperazine;hydrochloride
CID 57425075
3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 167900859
1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)
CID 159410941
tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate
CID 57482542
6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride
CID 69120270

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane?
The IUPAC name of 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane (CID 130343643) is 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane.
What is the SMILES notation for 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane?
The canonical SMILES for 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane is CC1CNCCN(c2cccc3sccc23)C1.
What is the InChIKey of 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane?
The InChIKey is MJIFNEBRSVULET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-11-9-15-6-7-16(10-11)13-3-2-4-14-12(13)5-8-17-14/h2-5,8,11,15H,6-7,9-10H2,1H3.
What are the key properties of 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane?
1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane has a molecular weight of 246.38 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane is sourced from PubChem (CID 130343643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).