ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate

C17H25N3O3S — CID 24588656

IUPACethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C17H25N3O3S/c1-3-23-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-6-4-5-7-15(14)24-2/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyRPVZWEHVYZBEDD-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.51
Rot. Bonds6

About ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate

ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 24588656) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID24588656
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C17H25N3O3S/c1-3-23-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-6-4-5-7-15(14)24-2/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyRPVZWEHVYZBEDD-UHFFFAOYSA-N
XLogP2.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
CID 55682674
ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029198
ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
CID 109029204
ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate
CID 9166348
3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10697396
3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 24589387
N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide
CID 55625846
ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid
CID 171154401
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 30738035
ethyl 4-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]piperazine-1-carboxylate
CID 109029167
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 24588656) is ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2ccccc2SC)CC1.
What is the InChIKey of ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is RPVZWEHVYZBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-23-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-6-4-5-7-15(14)24-2/h4-7H,3,8-13H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 24588656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).