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

C19H28N4O4S — CID 9166348

IUPACethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C19H28N4O4S/c1-4-27-19(26)23-11-9-22(10-12-23)18(25)14-21(2)13-17(24)20-15-7-5-6-8-16(15)28-3/h5-8H,4,9-14H2,1-3H3,(H,20,24)
InChIKeyFFXUIOWIPMQKGU-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.58
Rot. Bonds7

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

ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 9166348) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate
PubChem CID9166348
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Nameethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C19H28N4O4S/c1-4-27-19(26)23-11-9-22(10-12-23)18(25)14-21(2)13-17(24)20-15-7-5-6-8-16(15)28-3/h5-8H,4,9-14H2,1-3H3,(H,20,24)
InChIKeyFFXUIOWIPMQKGU-UHFFFAOYSA-N
XLogP1.58
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate
CID 9038050
ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
CID 8814953
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 38216091
2-[methyl-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 86906760
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
CID 60704243
ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8813448
2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9104815
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 8814731

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate (CID 9166348) is ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2SC)CC1.
What is the InChIKey of ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate?
The InChIKey is FFXUIOWIPMQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-4-27-19(26)23-11-9-22(10-12-23)18(25)14-21(2)13-17(24)20-15-7-5-6-8-16(15)28-3/h5-8H,4,9-14H2,1-3H3,(H,20,24).
What are the key properties of ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 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]piperazine-1-carboxylate is sourced from PubChem (CID 9166348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).