N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide

C22H27N3O2S — CID 38076110

IUPACN-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
SMILESCc1noc(CSc2ccccc2C(=O)NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H27N3O2S/c1-14-24-20(27-25-14)12-28-19-5-3-2-4-18(19)21(26)23-13-22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,15-17H,6-13H2,1H3,(H,23,26)
InChIKeyXKSFAVGDVLSOAS-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.62
Rot. Bonds6

About N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide

N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide (PubChem CID 38076110) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
PubChem CID38076110
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
SMILESCc1noc(CSc2ccccc2C(=O)NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H27N3O2S/c1-14-24-20(27-25-14)12-28-19-5-3-2-4-18(19)21(26)23-13-22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,15-17H,6-13H2,1H3,(H,23,26)
InChIKeyXKSFAVGDVLSOAS-UHFFFAOYSA-N
XLogP4.62
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide (CID 38076110) is N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide is Cc1noc(CSc2ccccc2C(=O)NCC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is XKSFAVGDVLSOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-14-24-20(27-25-14)12-28-19-5-3-2-4-18(19)21(26)23-13-22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,15-17H,6-13H2,1H3,(H,23,26).
What are the key properties of N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 397.54 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 38076110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).