2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone

C11H16ClN3OS — CID 4962435

IUPAC2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1nc(CN2CCN(C(=O)CCl)CC2)cs1
InChIInChI=1S/C11H16ClN3OS/c1-9-13-10(8-17-9)7-14-2-4-15(5-3-14)11(16)6-12/h8H,2-7H2,1H3
InChIKeyVHSRJGNTRGGGTA-UHFFFAOYSA-N
MW273.79 g/mol
LogP1.33
Rot. Bonds3

About 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 4962435) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID4962435
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1nc(CN2CCN(C(=O)CCl)CC2)cs1
InChIInChI=1S/C11H16ClN3OS/c1-9-13-10(8-17-9)7-14-2-4-15(5-3-14)11(16)6-12/h8H,2-7H2,1H3
InChIKeyVHSRJGNTRGGGTA-UHFFFAOYSA-N
XLogP1.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 4962435) is 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone is Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1.
What is the InChIKey of 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is VHSRJGNTRGGGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-9-13-10(8-17-9)7-14-2-4-15(5-3-14)11(16)6-12/h8H,2-7H2,1H3.
What are the key properties of 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 273.79 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4962435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).