ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate

C20H30N4O4S — CID 8814953

IUPACethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C20H30N4O4S/c1-4-28-20(27)24-11-9-15(10-12-24)21-18(25)13-23(2)14-19(26)22-16-7-5-6-8-17(16)29-3/h5-8,15H,4,9-14H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyJHNICYHFOSVWQG-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.02
Rot. Bonds8

About ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate (PubChem CID 8814953) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
PubChem CID8814953
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Nameethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C20H30N4O4S/c1-4-28-20(27)24-11-9-15(10-12-24)21-18(25)13-23(2)14-19(26)22-16-7-5-6-8-17(16)29-3/h5-8,15H,4,9-14H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyJHNICYHFOSVWQG-UHFFFAOYSA-N
XLogP2.02
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate
CID 9166348
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8813448
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 47033315
ethyl 4-[[2-(N-acetylanilino)acetyl]amino]piperidine-1-carboxylate
CID 113167125
ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate
CID 9038050
ethyl 4-[[2-(N-acetyl-2-chloroanilino)acetyl]amino]piperidine-1-carboxylate
CID 113171159
ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
N-cyclopropyl-2-[[2-(2-iodoanilino)-2-oxoethyl]-methylamino]acetamide
CID 9053773
N-cyclohexyl-2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 17485054

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate (CID 8814953) is ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)CC1.
What is the InChIKey of ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is JHNICYHFOSVWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-4-28-20(27)24-11-9-15(10-12-24)21-18(25)13-23(2)14-19(26)22-16-7-5-6-8-17(16)29-3/h5-8,15H,4,9-14H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 8814953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).