1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C20H21N3OS — CID 70737964

IUPAC1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2sccc2c1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H21N3OS/c24-20(18-2-3-19-17(14-18)6-13-25-19)23-10-1-9-22(11-12-23)15-16-4-7-21-8-5-16/h2-8,13-14H,1,9-12,15H2
InChIKeyARNNDZJCWVBWQF-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.64
Rot. Bonds3

About 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70737964) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID70737964
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2sccc2c1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H21N3OS/c24-20(18-2-3-19-17(14-18)6-13-25-19)23-10-1-9-22(11-12-23)15-16-4-7-21-8-5-16/h2-8,13-14H,1,9-12,15H2
InChIKeyARNNDZJCWVBWQF-UHFFFAOYSA-N
XLogP3.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 52988481
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759
[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 90649735
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
(4-pyridin-4-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 74234746
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 3364582

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 70737964) is 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc2sccc2c1)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ARNNDZJCWVBWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-20(18-2-3-19-17(14-18)6-13-25-19)23-10-1-9-22(11-12-23)15-16-4-7-21-8-5-16/h2-8,13-14H,1,9-12,15H2.
What are the key properties of 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 351.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70737964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).