ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate

C18H25NO3S — CID 4269338

IUPACethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2ccc(C)cc2)CC1
InChIInChI=1S/C18H25NO3S/c1-3-22-18(21)16-8-10-19(11-9-16)17(20)13-23-12-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3
InChIKeyDEMBPZMOPXGOGF-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.03
Rot. Bonds6

About ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 4269338) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID4269338
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Nameethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2ccc(C)cc2)CC1
InChIInChI=1S/C18H25NO3S/c1-3-22-18(21)16-8-10-19(11-9-16)17(20)13-23-12-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3
InChIKeyDEMBPZMOPXGOGF-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55469908
ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2414801
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064
1-(4-ethylpiperazin-1-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 53279617
ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
CID 71514462
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[2-(2-methoxyethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 43424038
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
ethyl 1-(5-ethyl-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761989
ethyl 1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7818661

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate (CID 4269338) is ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSCc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is DEMBPZMOPXGOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-3-22-18(21)16-8-10-19(11-9-16)17(20)13-23-12-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4269338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).