N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide

C23H30N2O3S — CID 66827255

IUPACN-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide
SMILESCCOc1noc(C(=O)NC2(C)CC3CC(C)CC(C3)C2)c1Sc1ccccc1
InChIInChI=1S/C23H30N2O3S/c1-4-27-22-20(29-18-8-6-5-7-9-18)19(28-25-22)21(26)24-23(3)13-16-10-15(2)11-17(12-16)14-23/h5-9,15-17H,4,10-14H2,1-3H3,(H,24,26)
InChIKeyGATIZTXQMKBBTR-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.56
Rot. Bonds6

About N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide

N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide (PubChem CID 66827255) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide
PubChem CID66827255
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide
SMILESCCOc1noc(C(=O)NC2(C)CC3CC(C)CC(C3)C2)c1Sc1ccccc1
InChIInChI=1S/C23H30N2O3S/c1-4-27-22-20(29-18-8-6-5-7-9-18)19(28-25-22)21(26)24-23(3)13-16-10-15(2)11-17(12-16)14-23/h5-9,15-17H,4,10-14H2,1-3H3,(H,24,26)
InChIKeyGATIZTXQMKBBTR-UHFFFAOYSA-N
XLogP5.56
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide (CID 66827255) is N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide is CCOc1noc(C(=O)NC2(C)CC3CC(C)CC(C3)C2)c1Sc1ccccc1.
What is the InChIKey of N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide?
The InChIKey is GATIZTXQMKBBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-27-22-20(29-18-8-6-5-7-9-18)19(28-25-22)21(26)24-23(3)13-16-10-15(2)11-17(12-16)14-23/h5-9,15-17H,4,10-14H2,1-3H3,(H,24,26).
What are the key properties of N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide?
N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 66827255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).