2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide

C17H23ClFN3O2S — CID 45192706

IUPAC2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide
SMILESCSCCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H23ClFN3O2S/c1-25-9-3-6-20-16(23)10-15-17(24)21-7-8-22(15)11-12-13(18)4-2-5-14(12)19/h2,4-5,15H,3,6-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyITSJHXGRUPHQGH-UHFFFAOYSA-N
MW387.91 g/mol
LogP2.04
Rot. Bonds8

About 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide

2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide (PubChem CID 45192706) has the molecular formula C17H23ClFN3O2S and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide
PubChem CID45192706
Molecular FormulaC17H23ClFN3O2S
Molecular Weight387.91 g/mol
Exact Mass387.12
IUPAC Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide
SMILESCSCCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H23ClFN3O2S/c1-25-9-3-6-20-16(23)10-15-17(24)21-7-8-22(15)11-12-13(18)4-2-5-14(12)19/h2,4-5,15H,3,6-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyITSJHXGRUPHQGH-UHFFFAOYSA-N
XLogP2.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723596
2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 42243912
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 56885861
2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide
CID 95725923
2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide
CID 42381747
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 56902461
2-[1-[(2,6-dichlorophenyl)methyl]-3-oxopiperazin-2-yl]acetohydrazide
CID 2806020
2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide
CID 45172029
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 95721949
2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 42193728
N-(2-methylsulfanylethyl)-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 25458386
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
CID 45203698

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide?
The IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide (CID 45192706) is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide is CSCCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide?
The InChIKey is ITSJHXGRUPHQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O2S/c1-25-9-3-6-20-16(23)10-15-17(24)21-7-8-22(15)11-12-13(18)4-2-5-14(12)19/h2,4-5,15H,3,6-11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide?
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide has a molecular weight of 387.91 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide is sourced from PubChem (CID 45192706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).