1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone

C18H25N3O4S — CID 59436800

IUPAC1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone
SMILESCc1noc(C(=O)N2C[C@H]3C[C@@H]2CN3C(=O)CO)c1SC1CCCCC1
InChIInChI=1S/C18H25N3O4S/c1-11-17(26-14-5-3-2-4-6-14)16(25-19-11)18(24)21-9-12-7-13(21)8-20(12)15(23)10-22/h12-14,22H,2-10H2,1H3/t12-,13-/m1/s1
InChIKeyWBDLQUCURDNOMD-CHWSQXEVSA-N
MW379.48 g/mol
LogP1.83
Rot. Bonds4

About 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone

1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone (PubChem CID 59436800) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone
PubChem CID59436800
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone
SMILESCc1noc(C(=O)N2C[C@H]3C[C@@H]2CN3C(=O)CO)c1SC1CCCCC1
InChIInChI=1S/C18H25N3O4S/c1-11-17(26-14-5-3-2-4-6-14)16(25-19-11)18(24)21-9-12-7-13(21)8-20(12)15(23)10-22/h12-14,22H,2-10H2,1H3/t12-,13-/m1/s1
InChIKeyWBDLQUCURDNOMD-CHWSQXEVSA-N
XLogP1.83
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone (CID 59436800) is 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone is Cc1noc(C(=O)N2C[C@H]3C[C@@H]2CN3C(=O)CO)c1SC1CCCCC1.
What is the InChIKey of 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone?
The InChIKey is WBDLQUCURDNOMD-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-11-17(26-14-5-3-2-4-6-14)16(25-19-11)18(24)21-9-12-7-13(21)8-20(12)15(23)10-22/h12-14,22H,2-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone?
1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone has a molecular weight of 379.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-5-(4-cyclohexylsulfanyl-3-methyl-1,2-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 59436800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).