N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide

C28H33N3O3S — CID 70862173

IUPACN-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide
SMILESCC(NC(=O)c1onc(OCCc2ccccn2)c1Sc1ccccc1)C1CC2CCCC(C2)C1
InChIInChI=1S/C28H33N3O3S/c1-19(22-17-20-8-7-9-21(16-20)18-22)30-27(32)25-26(35-24-11-3-2-4-12-24)28(31-34-25)33-15-13-23-10-5-6-14-29-23/h2-6,10-12,14,19-22H,7-9,13,15-18H2,1H3,(H,30,32)
InChIKeyXTYZJCCJTMMRBD-UHFFFAOYSA-N
MW491.66 g/mol
LogP6.18
Rot. Bonds9

About N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide

N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide (PubChem CID 70862173) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide
PubChem CID70862173
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC NameN-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide
SMILESCC(NC(=O)c1onc(OCCc2ccccn2)c1Sc1ccccc1)C1CC2CCCC(C2)C1
InChIInChI=1S/C28H33N3O3S/c1-19(22-17-20-8-7-9-21(16-20)18-22)30-27(32)25-26(35-24-11-3-2-4-12-24)28(31-34-25)33-15-13-23-10-5-6-14-29-23/h2-6,10-12,14,19-22H,7-9,13,15-18H2,1H3,(H,30,32)
InChIKeyXTYZJCCJTMMRBD-UHFFFAOYSA-N
XLogP6.18
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide (CID 70862173) is N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide is CC(NC(=O)c1onc(OCCc2ccccn2)c1Sc1ccccc1)C1CC2CCCC(C2)C1.
What is the InChIKey of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide?
The InChIKey is XTYZJCCJTMMRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-19(22-17-20-8-7-9-21(16-20)18-22)30-27(32)25-26(35-24-11-3-2-4-12-24)28(31-34-25)33-15-13-23-10-5-6-14-29-23/h2-6,10-12,14,19-22H,7-9,13,15-18H2,1H3,(H,30,32).
What are the key properties of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide?
N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 70862173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).