1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane

C19H21N3S — CID 5113669

IUPAC1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane
SMILESc1ccc2c(C(c3ccncc3)N3CCCNCC3)csc2c1
InChIInChI=1S/C19H21N3S/c1-2-5-18-16(4-1)17(14-23-18)19(15-6-9-21-10-7-15)22-12-3-8-20-11-13-22/h1-2,4-7,9-10,14,19-20H,3,8,11-13H2
InChIKeySTJKHOVDYOLRMM-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.68
Rot. Bonds3

About 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane

1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane (PubChem CID 5113669) has the molecular formula C19H21N3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane
PubChem CID5113669
Molecular FormulaC19H21N3S
Molecular Weight323.46 g/mol
Exact Mass323.15
IUPAC Name1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane
SMILESc1ccc2c(C(c3ccncc3)N3CCCNCC3)csc2c1
InChIInChI=1S/C19H21N3S/c1-2-5-18-16(4-1)17(14-23-18)19(15-6-9-21-10-7-15)22-12-3-8-20-11-13-22/h1-2,4-7,9-10,14,19-20H,3,8,11-13H2
InChIKeySTJKHOVDYOLRMM-UHFFFAOYSA-N
XLogP3.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]piperazine
CID 3286805
1-[1-benzothiophen-3-yl-(3-methyl-4-pyridinyl)methyl]piperazine
CID 3621959
1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4669160
1-[1-benzothiophen-3-yl-(2-bromophenyl)methyl]piperazine
CID 3947459
1-[phenyl(pyridin-4-yl)methyl]piperazine
CID 5035634
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3935923
1-[(1R)-1-(1-benzothiophen-3-yl)-2,2-dimethylpropyl]piperazine
CID 171290243
2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid
CID 62699815
1-[(1S)-1-(1-benzothiophen-3-yl)-2-fluoroethyl]piperazine
CID 171290219
1-[(1S)-1-(1-benzothiophen-3-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171290220
1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3356255
1-[(4-fluorophenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3730605

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane (CID 5113669) is 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane is c1ccc2c(C(c3ccncc3)N3CCCNCC3)csc2c1.
What is the InChIKey of 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane?
The InChIKey is STJKHOVDYOLRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-2-5-18-16(4-1)17(14-23-18)19(15-6-9-21-10-7-15)22-12-3-8-20-11-13-22/h1-2,4-7,9-10,14,19-20H,3,8,11-13H2.
What are the key properties of 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane?
1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane has a molecular weight of 323.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 5113669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).