ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate

C22H30N2O3S — CID 142919326

IUPACethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate
SMILESCC.CCOC(=O)N1CCC(NSc2ccc(C(C)=O)c3ccccc23)CC1
InChIInChI=1S/C20H24N2O3S.C2H6/c1-3-25-20(24)22-12-10-15(11-13-22)21-26-19-9-8-16(14(2)23)17-6-4-5-7-18(17)19;1-2/h4-9,15,21H,3,10-13H2,1-2H3;1-2H3
InChIKeyCYFZAWLWEWKPQW-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.29
Rot. Bonds5

About ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate

ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate (PubChem CID 142919326) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate
PubChem CID142919326
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Nameethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate
SMILESCC.CCOC(=O)N1CCC(NSc2ccc(C(C)=O)c3ccccc23)CC1
InChIInChI=1S/C20H24N2O3S.C2H6/c1-3-25-20(24)22-12-10-15(11-13-22)21-26-19-9-8-16(14(2)23)17-6-4-5-7-18(17)19;1-2/h4-9,15,21H,3,10-13H2,1-2H3;1-2H3
InChIKeyCYFZAWLWEWKPQW-UHFFFAOYSA-N
XLogP5.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-(methylamino)naphthalen-1-yl]sulfanylamino]piperidine-1-carboxylate;2-methylpyridine-3-carbaldehyde
CID 142919364
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]piperidine-1-carboxylate
CID 24644251
ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate
CID 142919480
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-(2-benzoylanilino)piperidine-1-carboxylate
CID 13450696
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
ethyl 4-[[2-(N-acetylanilino)acetyl]amino]piperidine-1-carboxylate
CID 113167125
ethyl 4-(9H-fluoren-9-ylamino)piperidine-1-carboxylate
CID 40515300
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229
ethyl 4-[3-(N-acetylanilino)propanoylamino]piperidine-1-carboxylate
CID 113123393
ethyl 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 110887734

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate?
The IUPAC name of ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate (CID 142919326) is ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate?
The canonical SMILES for ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate is CC.CCOC(=O)N1CCC(NSc2ccc(C(C)=O)c3ccccc23)CC1.
What is the InChIKey of ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate?
The InChIKey is CYFZAWLWEWKPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.C2H6/c1-3-25-20(24)22-12-10-15(11-13-22)21-26-19-9-8-16(14(2)23)17-6-4-5-7-18(17)19;1-2/h4-9,15,21H,3,10-13H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate?
ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate has a molecular weight of 402.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[(4-acetylnaphthalen-1-yl)sulfanylamino]piperidine-1-carboxylate is sourced from PubChem (CID 142919326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).