1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone

C17H20ClN3OS — CID 154856891

IUPAC1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1
InChIInChI=1S/C17H20ClN3OS/c18-11-17(22)21-8-6-20(7-9-21)13-15-12-19-16(23-15)10-14-4-2-1-3-5-14/h1-5,12H,6-11,13H2
InChIKeyYAXUQSCFTRMAAW-UHFFFAOYSA-N
MW349.89 g/mol
LogP2.62
Rot. Bonds5

About 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone

1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone (PubChem CID 154856891) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone
PubChem CID154856891
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1
InChIInChI=1S/C17H20ClN3OS/c18-11-17(22)21-8-6-20(7-9-21)13-15-12-19-16(23-15)10-14-4-2-1-3-5-14/h1-5,12H,6-11,13H2
InChIKeyYAXUQSCFTRMAAW-UHFFFAOYSA-N
XLogP2.62
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Phenylethynyl-thiazol-5-yl)-piperidin-1-yl-methanone
CID 51049976
1-Benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methyl]piperazine
CID 1479744
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one
CID 71912616
US20240246937, Example 425
CID 166103242
US20240246937, Example 426
CID 166103569
US20240246937, Example 78
CID 166103720
US20240246937, Example 79
CID 166103829
1-[4-[(2-Benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 169452748
N-[4-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]acetamide
CID 134809052
N,N-dimethyl-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 132291516
1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 164640060
1-[4-[2-[3,5-Bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone
CID 59571564

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone (CID 154856891) is 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone is O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1.
What is the InChIKey of 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone?
The InChIKey is YAXUQSCFTRMAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c18-11-17(22)21-8-6-20(7-9-21)13-15-12-19-16(23-15)10-14-4-2-1-3-5-14/h1-5,12H,6-11,13H2.
What are the key properties of 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone?
1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone has a molecular weight of 349.89 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-chloroethanone is sourced from PubChem (CID 154856891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).