tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate

C22H35N3O4S — CID 59436808

IUPACtert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1noc(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1SC1CCCCC1
InChIInChI=1S/C22H35N3O4S/c1-15-19(30-17-8-6-5-7-9-17)18(29-24-15)20(26)23-14-16-10-12-25(13-11-16)21(27)28-22(2,3)4/h16-17H,5-14H2,1-4H3,(H,23,26)
InChIKeyITIGELUXGCEPFB-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 59436808) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID59436808
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Nametert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1noc(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1SC1CCCCC1
InChIInChI=1S/C22H35N3O4S/c1-15-19(30-17-8-6-5-7-9-17)18(29-24-15)20(26)23-14-16-10-12-25(13-11-16)21(27)28-22(2,3)4/h16-17H,5-14H2,1-4H3,(H,23,26)
InChIKeyITIGELUXGCEPFB-UHFFFAOYSA-N
XLogP4.78
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 59436808) is tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate is Cc1noc(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1SC1CCCCC1.
What is the InChIKey of tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is ITIGELUXGCEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-15-19(30-17-8-6-5-7-9-17)18(29-24-15)20(26)23-14-16-10-12-25(13-11-16)21(27)28-22(2,3)4/h16-17H,5-14H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 437.61 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59436808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).