2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

C21H22ClN3OS — CID 3364582

IUPAC2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H22ClN3OS/c22-18-2-3-20-19(13-18)17(15-27-20)12-21(26)25-9-1-8-24(10-11-25)14-16-4-6-23-7-5-16/h2-7,13,15H,1,8-12,14H2
InChIKeyRQAACJRPKHOZAS-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.23
Rot. Bonds4

About 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 3364582) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID3364582
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H22ClN3OS/c22-18-2-3-20-19(13-18)17(15-27-20)12-21(26)25-9-1-8-24(10-11-25)14-16-4-6-23-7-5-16/h2-7,13,15H,1,8-12,14H2
InChIKeyRQAACJRPKHOZAS-UHFFFAOYSA-N
XLogP4.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate
CID 68855309
2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 110709172
1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70737964
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 3364582) is 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1csc2ccc(Cl)cc12)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is RQAACJRPKHOZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c22-18-2-3-20-19(13-18)17(15-27-20)12-21(26)25-9-1-8-24(10-11-25)14-16-4-6-23-7-5-16/h2-7,13,15H,1,8-12,14H2.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 399.95 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 3364582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).