(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile

C11H14ClN3S — CID 131464703

IUPAC(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C11H14ClN3S/c12-11-2-1-10(16-11)9(3-4-13)15-7-5-14-6-8-15/h1-2,9,14H,3,5-8H2/t9-/m0/s1
InChIKeyXHQCMPCACYXMDG-VIFPVBQESA-N
MW255.77 g/mol
LogP2.26
Rot. Bonds3

About (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile

(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile (PubChem CID 131464703) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile
PubChem CID131464703
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C11H14ClN3S/c12-11-2-1-10(16-11)9(3-4-13)15-7-5-14-6-8-15/h1-2,9,14H,3,5-8H2/t9-/m0/s1
InChIKeyXHQCMPCACYXMDG-VIFPVBQESA-N
XLogP2.26
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(5-chlorothiophen-2-yl)-2-fluoroethyl]piperazine
CID 131442620
1-[1-(5-chlorothiophen-2-yl)propyl]piperazine
CID 82294535
1-[(1R)-1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303413
1-[(1R)-1-(5-chlorothiophen-2-yl)pentyl]piperazine
CID 171307470
1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine
CID 171274388
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
1-[1-(5-chlorothiophen-2-yl)ethyl]piperazine
CID 61057830
(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306422
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile (CID 131464703) is (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile is N#CC[C@@H](c1ccc(Cl)s1)N1CCNCC1.
What is the InChIKey of (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is XHQCMPCACYXMDG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14ClN3S/c12-11-2-1-10(16-11)9(3-4-13)15-7-5-14-6-8-15/h1-2,9,14H,3,5-8H2/t9-/m0/s1.
What are the key properties of (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile?
(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 255.77 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 131464703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).