(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile

C15H17N3S — CID 171306801

IUPAC(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1csc2ccccc12)N1CCNCC1
InChIInChI=1S/C15H17N3S/c16-6-5-14(18-9-7-17-8-10-18)13-11-19-15-4-2-1-3-12(13)15/h1-4,11,14,17H,5,7-10H2/t14-/m1/s1
InChIKeyRLYURUXXJXPUEO-CQSZACIVSA-N
MW271.39 g/mol
LogP2.76
Rot. Bonds3

About (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306801) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306801
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1csc2ccccc12)N1CCNCC1
InChIInChI=1S/C15H17N3S/c16-6-5-14(18-9-7-17-8-10-18)13-11-19-15-4-2-1-3-12(13)15/h1-4,11,14,17H,5,7-10H2/t14-/m1/s1
InChIKeyRLYURUXXJXPUEO-CQSZACIVSA-N
XLogP2.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(1S)-1-(1-benzothiophen-3-yl)pent-4-enyl]piperazine
CID 171277620
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230
1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171277623
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-[1-benzothiophen-3-yl-(2-bromophenyl)methyl]piperazine
CID 3947459
1-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]piperazine
CID 3286805
2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine
CID 55108750
(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile
CID 171307061
2-(1-benzothiophen-3-yl)-2-piperidin-1-ylethanol
CID 116860154

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile (CID 171306801) is (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1csc2ccccc12)N1CCNCC1.
What is the InChIKey of (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is RLYURUXXJXPUEO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17N3S/c16-6-5-14(18-9-7-17-8-10-18)13-11-19-15-4-2-1-3-12(13)15/h1-4,11,14,17H,5,7-10H2/t14-/m1/s1.
What are the key properties of (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 271.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).