1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)

C39H43Cl2N3S3 — CID 159410941

IUPAC1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)
SMILESClc1cc2c(N3CCCCC3)cccc2s1.Clc1cc2c(N3CCCCC3)cccc2s1.c1cc(N2CCCCC2)c2ccsc2c1
InChIInChI=1S/2C13H14ClNS.C13H15NS/c2*14-13-9-10-11(5-4-6-12(10)16-13)15-7-2-1-3-8-15;1-2-8-14(9-3-1)12-5-4-6-13-11(12)7-10-15-13/h2*4-6,9H,1-3,7-8H2;4-7,10H,1-3,8-9H2
InChIKeyLOOMFNNBLZDXKU-UHFFFAOYSA-N
MW720.90 g/mol
LogP12.98
Rot. Bonds3

About 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)

1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine) (PubChem CID 159410941) has the molecular formula C39H43Cl2N3S3 and a molecular weight of 720.90 g/mol. Its IUPAC name is 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine).

Molecular Properties

Compound Name1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)
PubChem CID159410941
Molecular FormulaC39H43Cl2N3S3
Molecular Weight720.90 g/mol
Exact Mass719.20
IUPAC Name1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)
SMILESClc1cc2c(N3CCCCC3)cccc2s1.Clc1cc2c(N3CCCCC3)cccc2s1.c1cc(N2CCCCC2)c2ccsc2c1
InChIInChI=1S/2C13H14ClNS.C13H15NS/c2*14-13-9-10-11(5-4-6-12(10)16-13)15-7-2-1-3-8-15;1-2-8-14(9-3-1)12-5-4-6-13-11(12)7-10-15-13/h2*4-6,9H,1-3,7-8H2;4-7,10H,1-3,8-9H2
InChIKeyLOOMFNNBLZDXKU-UHFFFAOYSA-N
XLogP12.98
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine) with MolForge

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Launch Full Analysis

Related Compounds

1-(1-benzothiophen-4-yl)piperazine;methane
CID 161016318
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
1-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propan-1-ol
CID 158026538
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155345643
3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 167900859
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane
CID 130343643
1-anthracen-1-ylpiperidine
CID 87717909
4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine
CID 165174499
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine
CID 138374893
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 138374857

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)?
The IUPAC name of 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine) (CID 159410941) is 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine).
What is the SMILES notation for 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)?
The canonical SMILES for 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine) is Clc1cc2c(N3CCCCC3)cccc2s1.Clc1cc2c(N3CCCCC3)cccc2s1.c1cc(N2CCCCC2)c2ccsc2c1.
What is the InChIKey of 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)?
The InChIKey is LOOMFNNBLZDXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14ClNS.C13H15NS/c2*14-13-9-10-11(5-4-6-12(10)16-13)15-7-2-1-3-8-15;1-2-8-14(9-3-1)12-5-4-6-13-11(12)7-10-15-13/h2*4-6,9H,1-3,7-8H2;4-7,10H,1-3,8-9H2.
What are the key properties of 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine)?
1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine) has a molecular weight of 720.90 g/mol, XLogP of 12.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-4-yl)piperidine;bis(1-(2-chloro-1-benzothiophen-4-yl)piperidine) is sourced from PubChem (CID 159410941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).