ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate

C25H27N3O3S — CID 142919480

IUPACethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NSc2ccc3cc(NC(=O)c4ccccc4)ccc3c2)CC1
InChIInChI=1S/C25H27N3O3S/c1-2-31-25(30)28-14-12-21(13-15-28)27-32-23-11-9-19-16-22(10-8-20(19)17-23)26-24(29)18-6-4-3-5-7-18/h3-11,16-17,21,27H,2,12-15H2,1H3,(H,26,29)
InChIKeyUSUMKNBTGKAMAL-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.31
Rot. Bonds6

About ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate

ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate (PubChem CID 142919480) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate
PubChem CID142919480
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Nameethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NSc2ccc3cc(NC(=O)c4ccccc4)ccc3c2)CC1
InChIInChI=1S/C25H27N3O3S/c1-2-31-25(30)28-14-12-21(13-15-28)27-32-23-11-9-19-16-22(10-8-20(19)17-23)26-24(29)18-6-4-3-5-7-18/h3-11,16-17,21,27H,2,12-15H2,1H3,(H,26,29)
InChIKeyUSUMKNBTGKAMAL-UHFFFAOYSA-N
XLogP5.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate (CID 142919480) is ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NSc2ccc3cc(NC(=O)c4ccccc4)ccc3c2)CC1.
What is the InChIKey of ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate?
The InChIKey is USUMKNBTGKAMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-2-31-25(30)28-14-12-21(13-15-28)27-32-23-11-9-19-16-22(10-8-20(19)17-23)26-24(29)18-6-4-3-5-7-18/h3-11,16-17,21,27H,2,12-15H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate?
ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate is sourced from PubChem (CID 142919480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).