(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C16H23N3O2S — CID 70859162

IUPAC(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1noc(C(=O)N2C[C@@H]3C[C@H]2CN3)c1SC1CCCCC1
InChIInChI=1S/C16H23N3O2S/c1-10-15(22-13-5-3-2-4-6-13)14(21-18-10)16(20)19-9-11-7-12(19)8-17-11/h11-13,17H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeyAQBHZBAUBJZYPA-RYUDHWBXSA-N
MW321.45 g/mol
LogP2.59
Rot. Bonds3

About (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 70859162) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID70859162
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1noc(C(=O)N2C[C@@H]3C[C@H]2CN3)c1SC1CCCCC1
InChIInChI=1S/C16H23N3O2S/c1-10-15(22-13-5-3-2-4-6-13)14(21-18-10)16(20)19-9-11-7-12(19)8-17-11/h11-13,17H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeyAQBHZBAUBJZYPA-RYUDHWBXSA-N
XLogP2.59
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 70859162) is (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is Cc1noc(C(=O)N2C[C@@H]3C[C@H]2CN3)c1SC1CCCCC1.
What is the InChIKey of (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is AQBHZBAUBJZYPA-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-10-15(22-13-5-3-2-4-6-13)14(21-18-10)16(20)19-9-11-7-12(19)8-17-11/h11-13,17H,2-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 321.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 70859162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).