3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile

C10H13ClN4OS — CID 47277311

IUPAC3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCN(CCO)CC1
InChIInChI=1S/C10H13ClN4OS/c11-9-8(7-12)10(17-13-9)15-3-1-14(2-4-15)5-6-16/h16H,1-6H2
InChIKeyGKYYNBHNEBQTEQ-UHFFFAOYSA-N
MW272.76 g/mol
LogP0.78
Rot. Bonds3

About 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 47277311) has the molecular formula C10H13ClN4OS and a molecular weight of 272.76 g/mol. Its IUPAC name is 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID47277311
Molecular FormulaC10H13ClN4OS
Molecular Weight272.76 g/mol
Exact Mass272.05
IUPAC Name3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCN(CCO)CC1
InChIInChI=1S/C10H13ClN4OS/c11-9-8(7-12)10(17-13-9)15-3-1-14(2-4-15)5-6-16/h16H,1-6H2
InChIKeyGKYYNBHNEBQTEQ-UHFFFAOYSA-N
XLogP0.78
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (CID 47277311) is 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCN(CCO)CC1.
What is the InChIKey of 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is GKYYNBHNEBQTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4OS/c11-9-8(7-12)10(17-13-9)15-3-1-14(2-4-15)5-6-16/h16H,1-6H2.
What are the key properties of 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 272.76 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47277311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).