4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide

C13H20ClN3O2S — CID 86912545

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-19-9-4-15-13(18)17-7-5-16(6-8-17)10-11-2-3-12(14)20-11/h2-3H,4-10H2,1H3,(H,15,18)
InChIKeyPMFVHUOSNVSZHI-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.88
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide

4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide (PubChem CID 86912545) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
PubChem CID86912545
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-19-9-4-15-13(18)17-7-5-16(6-8-17)10-11-2-3-12(14)20-11/h2-3H,4-10H2,1H3,(H,15,18)
InChIKeyPMFVHUOSNVSZHI-UHFFFAOYSA-N
XLogP1.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
(3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95206919
methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate
CID 113219646
N-[(3-chlorophenyl)methyl]-4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 25468861
4-[(5-chlorothiophen-2-yl)methyl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17149156
N-(3-methoxypropyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185583
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(propylamino)ethanone
CID 60687899
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methylcyclohexyl)piperazine-1-carboxamide
CID 42928325
4-(4-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 47442442
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide (CID 86912545) is 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide is COCCNC(=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide?
The InChIKey is PMFVHUOSNVSZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-19-9-4-15-13(18)17-7-5-16(6-8-17)10-11-2-3-12(14)20-11/h2-3H,4-10H2,1H3,(H,15,18).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide?
4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide has a molecular weight of 317.84 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 86912545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).