ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate

C19H25ClN2O4S — CID 4213260

IUPACethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(CSc2ccc(Cl)cc2)NC(C)=O)C1
InChIInChI=1S/C19H25ClN2O4S/c1-3-26-19(25)14-5-4-10-22(11-14)18(24)17(21-13(2)23)12-27-16-8-6-15(20)7-9-16/h6-9,14,17H,3-5,10-12H2,1-2H3,(H,21,23)
InChIKeyLZEUGWNAFYOWGI-UHFFFAOYSA-N
MW412.94 g/mol
LogP2.74
Rot. Bonds7

About ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate

ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate (PubChem CID 4213260) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
PubChem CID4213260
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC Nameethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(CSc2ccc(Cl)cc2)NC(C)=O)C1
InChIInChI=1S/C19H25ClN2O4S/c1-3-26-19(25)14-5-4-10-22(11-14)18(24)17(21-13(2)23)12-27-16-8-6-15(20)7-9-16/h6-9,14,17H,3-5,10-12H2,1-2H3,(H,21,23)
InChIKeyLZEUGWNAFYOWGI-UHFFFAOYSA-N
XLogP2.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-acetamido-3-(4-methylphenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 3434871
N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
CID 3388136
ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 30955318
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672
N-[1-oxo-3-(4-phenoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 3558958
1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 4543790
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl 1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylate
CID 43404443
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17119264
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate (CID 4213260) is ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(CSc2ccc(Cl)cc2)NC(C)=O)C1.
What is the InChIKey of ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate?
The InChIKey is LZEUGWNAFYOWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4S/c1-3-26-19(25)14-5-4-10-22(11-14)18(24)17(21-13(2)23)12-27-16-8-6-15(20)7-9-16/h6-9,14,17H,3-5,10-12H2,1-2H3,(H,21,23).
What are the key properties of ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate?
ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate has a molecular weight of 412.94 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 4213260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).