N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C18H22N6O2S — CID 42951014

IUPACN-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)c2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C18H22N6O2S/c1-11(15-21-16(23-26-15)18(3,4)5)27-17-22-19-10-24(17)14-8-6-7-13(9-14)20-12(2)25/h6-11H,1-5H3,(H,20,25)
InChIKeyPHXBCHDTPGGZGB-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.76
Rot. Bonds5

About N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 42951014) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID42951014
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)c2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C18H22N6O2S/c1-11(15-21-16(23-26-15)18(3,4)5)27-17-22-19-10-24(17)14-8-6-7-13(9-14)20-12(2)25/h6-11H,1-5H3,(H,20,25)
InChIKeyPHXBCHDTPGGZGB-UHFFFAOYSA-N
XLogP3.76
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[5-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 42950314
N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33381832
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51934612
3-tert-butyl-5-[(1R)-1-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 95304857
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55567914
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25348902
N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55568393
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
CID 46574168
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55569321
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
(2S)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 25345802
3-ethyl-5-[1-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 47020772

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 42951014) is N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SC(C)c2nc(C(C)(C)C)no2)c1.
What is the InChIKey of N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is PHXBCHDTPGGZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-11(15-21-16(23-26-15)18(3,4)5)27-17-22-19-10-24(17)14-8-6-7-13(9-14)20-12(2)25/h6-11H,1-5H3,(H,20,25).
What are the key properties of N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 386.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 42951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).