2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile

C12H13N5S — CID 116867260

IUPAC2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(N2CCNCC2)nc1-c1cc[nH]c1
InChIInChI=1S/C12H13N5S/c13-7-10-11(9-1-2-15-8-9)16-12(18-10)17-5-3-14-4-6-17/h1-2,8,14-15H,3-6H2
InChIKeyNYAJDEXPGANEAL-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.42
Rot. Bonds2

About 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile

2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 116867260) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile
PubChem CID116867260
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(N2CCNCC2)nc1-c1cc[nH]c1
InChIInChI=1S/C12H13N5S/c13-7-10-11(9-1-2-15-8-9)16-12(18-10)17-5-3-14-4-6-17/h1-2,8,14-15H,3-6H2
InChIKeyNYAJDEXPGANEAL-UHFFFAOYSA-N
XLogP1.42
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile (CID 116867260) is 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile is N#Cc1sc(N2CCNCC2)nc1-c1cc[nH]c1.
What is the InChIKey of 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is NYAJDEXPGANEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c13-7-10-11(9-1-2-15-8-9)16-12(18-10)17-5-3-14-4-6-17/h1-2,8,14-15H,3-6H2.
What are the key properties of 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile?
2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 259.34 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-4-(1H-pyrrol-3-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 116867260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).