1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C20H21N3OS — CID 3853391

IUPAC1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H21N3OS/c24-20(19-14-16-6-1-2-8-18(16)25-19)23-11-5-10-22(12-13-23)15-17-7-3-4-9-21-17/h1-4,6-9,14H,5,10-13,15H2
InChIKeyHHAUDSVXPBTFLZ-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.64
Rot. Bonds3

About 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 3853391) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID3853391
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H21N3OS/c24-20(19-14-16-6-1-2-8-18(16)25-19)23-11-5-10-22(12-13-23)15-17-7-3-4-9-21-17/h1-4,6-9,14H,5,10-13,15H2
InChIKeyHHAUDSVXPBTFLZ-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

Analyze 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone 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-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308320
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 19616069
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-(1-benzothiophen-2-yl)methanone
CID 120905600
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
1-benzothiophen-2-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80660821
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120858098
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
CID 55447565
[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 19616975
1-benzothiophen-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 7578142

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 3853391) is 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HHAUDSVXPBTFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-20(19-14-16-6-1-2-8-18(16)25-19)23-11-5-10-22(12-13-23)15-17-7-3-4-9-21-17/h1-4,6-9,14H,5,10-13,15H2.
What are the key properties of 1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
1-benzothiophen-2-yl-[4-(pyridin-2-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-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 3853391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).