1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane

C16H24N2S — CID 79226156

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(CC2CSc3ccccc32)CCCN1
InChIInChI=1S/C16H24N2S/c1-16(2)12-18(9-5-8-17-16)10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,13,17H,5,8-12H2,1-2H3
InChIKeyDTSISLIPUVIXDB-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.95
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane (PubChem CID 79226156) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane
PubChem CID79226156
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(CC2CSc3ccccc32)CCCN1
InChIInChI=1S/C16H24N2S/c1-16(2)12-18(9-5-8-17-16)10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,13,17H,5,8-12H2,1-2H3
InChIKeyDTSISLIPUVIXDB-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane
CID 79226076
4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane
CID 79215323
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane
CID 114237826
4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79314912
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-3-amine
CID 79220739
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine
CID 79314899
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 79318724
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane
CID 80666638
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methoxypiperidine
CID 79319858
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 79221064
(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 79221764
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3-dimethylpiperazine
CID 79224349

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane (CID 79226156) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane is CC1(C)CN(CC2CSc3ccccc32)CCCN1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane?
The InChIKey is DTSISLIPUVIXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-16(2)12-18(9-5-8-17-16)10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,13,17H,5,8-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane has a molecular weight of 276.45 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 79226156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).