2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide

C12H18ClN3OS — CID 30962910

IUPAC2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3OS/c1-14-12(17)9-16-6-4-15(5-7-16)8-10-2-3-11(13)18-10/h2-3H,4-9H2,1H3,(H,14,17)
InChIKeyNAAKOCNUUHKAJJ-UHFFFAOYSA-N
MW287.82 g/mol
LogP1.27
Rot. Bonds4

About 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 30962910) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
PubChem CID30962910
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3OS/c1-14-12(17)9-16-6-4-15(5-7-16)8-10-2-3-11(13)18-10/h2-3H,4-9H2,1H3,(H,14,17)
InChIKeyNAAKOCNUUHKAJJ-UHFFFAOYSA-N
XLogP1.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8617426
N-butan-2-yl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 47007098
2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N,N-dimethylpropanamide
CID 87012882
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9262048
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9262183
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 30963137
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9262254
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9262222
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
N-(2-chloro-3-pyridinyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 8710481
N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 8002128
methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate
CID 113219646

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide (CID 30962910) is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is NAAKOCNUUHKAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-14-12(17)9-16-6-4-15(5-7-16)8-10-2-3-11(13)18-10/h2-3H,4-9H2,1H3,(H,14,17).
What are the key properties of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide?
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 287.82 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 30962910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).