N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide

C22H26N2O2S — CID 59436840

IUPACN-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide
SMILESCc1noc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Sc1ccccc1
InChIInChI=1S/C22H26N2O2S/c1-14-20(27-18-5-3-2-4-6-18)19(26-24-14)21(25)23-13-22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17H,7-13H2,1H3,(H,23,25)
InChIKeyBZTZNCJVIFLOJV-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.08
Rot. Bonds5

About N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide

N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide (PubChem CID 59436840) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide
PubChem CID59436840
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide
SMILESCc1noc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Sc1ccccc1
InChIInChI=1S/C22H26N2O2S/c1-14-20(27-18-5-3-2-4-6-18)19(26-24-14)21(25)23-13-22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17H,7-13H2,1H3,(H,23,25)
InChIKeyBZTZNCJVIFLOJV-UHFFFAOYSA-N
XLogP5.08
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide (CID 59436840) is N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide is Cc1noc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Sc1ccccc1.
What is the InChIKey of N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide?
The InChIKey is BZTZNCJVIFLOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-14-20(27-18-5-3-2-4-6-18)19(26-24-14)21(25)23-13-22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,15-17H,7-13H2,1H3,(H,23,25).
What are the key properties of N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide?
N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-methyl-4-phenylsulfanyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 59436840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).