(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile

C14H20BrN3S — CID 97212095

IUPAC(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrN3S/c1-11(2)13(9-16)18-7-5-17(6-8-18)10-12-3-4-14(15)19-12/h3-4,11,13H,5-8,10H2,1-2H3/t13-/m1/s1
InChIKeyKRFUNOMSGRMBHD-CYBMUJFWSA-N
MW342.31 g/mol
LogP3.18
Rot. Bonds4

About (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile

(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 97212095) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID97212095
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrN3S/c1-11(2)13(9-16)18-7-5-17(6-8-18)10-12-3-4-14(15)19-12/h3-4,11,13H,5-8,10H2,1-2H3/t13-/m1/s1
InChIKeyKRFUNOMSGRMBHD-CYBMUJFWSA-N
XLogP3.18
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile (CID 97212095) is (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)[C@@H](C#N)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is KRFUNOMSGRMBHD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-11(2)13(9-16)18-7-5-17(6-8-18)10-12-3-4-14(15)19-12/h3-4,11,13H,5-8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile?
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 342.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 97212095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).