tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate

C22H35N3O4S — CID 59436803

IUPACtert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate
SMILESCc1noc(C(=O)N2CCC(CNC(=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)25-12-10-16(11-13-25)14-23-21(27)28-22(2,3)4/h16-17H,5-14H2,1-4H3,(H,23,27)
InChIKeyWNEFFNFCHVKNQP-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate (PubChem CID 59436803) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate
PubChem CID59436803
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Nametert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate
SMILESCc1noc(C(=O)N2CCC(CNC(=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)25-12-10-16(11-13-25)14-23-21(27)28-22(2,3)4/h16-17H,5-14H2,1-4H3,(H,23,27)
InChIKeyWNEFFNFCHVKNQP-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 N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate (CID 59436803) is tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate is Cc1noc(C(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)c1SC1CCCCC1.
What is the InChIKey of tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is WNEFFNFCHVKNQP-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)25-12-10-16(11-13-25)14-23-21(27)28-22(2,3)4/h16-17H,5-14H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate 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 N-[[1-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 59436803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).