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

C11H13ClN4O2S — CID 47281891

IUPAC3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESCOCC(=O)N1CCN(c2snc(Cl)c2C#N)CC1
InChIInChI=1S/C11H13ClN4O2S/c1-18-7-9(17)15-2-4-16(5-3-15)11-8(6-13)10(12)14-19-11/h2-5,7H2,1H3
InChIKeyYEPSNBARROPMAA-UHFFFAOYSA-N
MW300.77 g/mol
LogP0.96
Rot. Bonds3

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

3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 47281891) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID47281891
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESCOCC(=O)N1CCN(c2snc(Cl)c2C#N)CC1
InChIInChI=1S/C11H13ClN4O2S/c1-18-7-9(17)15-2-4-16(5-3-15)11-8(6-13)10(12)14-19-11/h2-5,7H2,1H3
InChIKeyYEPSNBARROPMAA-UHFFFAOYSA-N
XLogP0.96
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (CID 47281891) is 3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is COCC(=O)N1CCN(c2snc(Cl)c2C#N)CC1.
What is the InChIKey of 3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is YEPSNBARROPMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-18-7-9(17)15-2-4-16(5-3-15)11-8(6-13)10(12)14-19-11/h2-5,7H2,1H3.
What are the key properties of 3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 300.77 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47281891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).