4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine

C25H33N3O5S — CID 66998237

IUPAC4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2cccc3c(NC(=O)C4CCCCC4)cccc23)S(=O)O)CC1
InChIInChI=1S/C25H33N3O5S/c1-2-33-25(30)27-16-14-19(15-17-27)28(34(31)32)23-13-7-10-20-21(23)11-6-12-22(20)26-24(29)18-8-4-3-5-9-18/h6-7,10-13,18-19H,2-5,8-9,14-17H2,1H3,(H,26,29)(H,31,32)
InChIKeyLZDOADKKQJPULS-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.92
Rot. Bonds6

About 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine

4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine (PubChem CID 66998237) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine.

Molecular Properties

Compound Name4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
PubChem CID66998237
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2cccc3c(NC(=O)C4CCCCC4)cccc23)S(=O)O)CC1
InChIInChI=1S/C25H33N3O5S/c1-2-33-25(30)27-16-14-19(15-17-27)28(34(31)32)23-13-7-10-20-21(23)11-6-12-22(20)26-24(29)18-8-4-3-5-9-18/h6-7,10-13,18-19H,2-5,8-9,14-17H2,1H3,(H,26,29)(H,31,32)
InChIKeyLZDOADKKQJPULS-UHFFFAOYSA-N
XLogP4.92
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine
CID 66997439
4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998639
1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine
CID 66998718
4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 90718698
ethyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 10345358
ethyl 4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 43044561
4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998557
ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10571278
4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
CID 66998708
ethyl 3-[(2,3-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 60596637
tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate
CID 142919352
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
The IUPAC name of 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine (CID 66998237) is 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine.
What is the SMILES notation for 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
The canonical SMILES for 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine is CCOC(=O)N1CCC(N(c2cccc3c(NC(=O)C4CCCCC4)cccc23)S(=O)O)CC1.
What is the InChIKey of 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
The InChIKey is LZDOADKKQJPULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-2-33-25(30)27-16-14-19(15-17-27)28(34(31)32)23-13-7-10-20-21(23)11-6-12-22(20)26-24(29)18-8-4-3-5-9-18/h6-7,10-13,18-19H,2-5,8-9,14-17H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine has a molecular weight of 487.62 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine is sourced from PubChem (CID 66998237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).