(1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C14H18N4S — CID 163553152

IUPAC(1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1c1ccc(N2CCNCC2)s1
InChIInChI=1S/C14H18N4S/c15-9-11-7-10-8-12(10)18(11)14-2-1-13(19-14)17-5-3-16-4-6-17/h1-2,10-12,16H,3-8H2/t10-,11+,12+/m1/s1
InChIKeyFKTSYMCKLOEZSZ-WOPDTQHZSA-N
MW274.39 g/mol
LogP1.65
Rot. Bonds2

About (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 163553152) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID163553152
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name(1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1c1ccc(N2CCNCC2)s1
InChIInChI=1S/C14H18N4S/c15-9-11-7-10-8-12(10)18(11)14-2-1-13(19-14)17-5-3-16-4-6-17/h1-2,10-12,16H,3-8H2/t10-,11+,12+/m1/s1
InChIKeyFKTSYMCKLOEZSZ-WOPDTQHZSA-N
XLogP1.65
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 163553152) is (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1c1ccc(N2CCNCC2)s1.
What is the InChIKey of (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is FKTSYMCKLOEZSZ-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H18N4S/c15-9-11-7-10-8-12(10)18(11)14-2-1-13(19-14)17-5-3-16-4-6-17/h1-2,10-12,16H,3-8H2/t10-,11+,12+/m1/s1.
What are the key properties of (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 274.39 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-(5-piperazin-1-ylthiophen-2-yl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 163553152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).