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

C18H23N3O3S — CID 55739746

IUPACethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23N3O3S/c1-2-24-18(23)21-9-7-16(8-10-21)20-17(22)13-25-12-15-5-3-14(11-19)4-6-15/h3-6,16H,2,7-10,12-13H2,1H3,(H,20,22)
InChIKeyPJEAOYCKYMUHKU-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.53
Rot. Bonds6

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

ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 55739746) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
PubChem CID55739746
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23N3O3S/c1-2-24-18(23)21-9-7-16(8-10-21)20-17(22)13-25-12-15-5-3-14(11-19)4-6-15/h3-6,16H,2,7-10,12-13H2,1H3,(H,20,22)
InChIKeyPJEAOYCKYMUHKU-UHFFFAOYSA-N
XLogP2.53
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 55740120
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 55457022
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110766816
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
2-[(4-bromophenyl)methylsulfanyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 53278905
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
CID 43786390
N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 47005023

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate (CID 55739746) is ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CSCc2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is PJEAOYCKYMUHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-24-18(23)21-9-7-16(8-10-21)20-17(22)13-25-12-15-5-3-14(11-19)4-6-15/h3-6,16H,2,7-10,12-13H2,1H3,(H,20,22).
What are the key properties of ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55739746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).