tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C17H23N3O3S — CID 4681155

IUPACtert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1cccc(CSc2nnc(C(C)NC(=O)OC(C)(C)C)o2)c1
InChIInChI=1S/C17H23N3O3S/c1-11-7-6-8-13(9-11)10-24-16-20-19-14(22-16)12(2)18-15(21)23-17(3,4)5/h6-9,12H,10H2,1-5H3,(H,18,21)
InChIKeyVRLBPOWDHUUWRR-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 4681155) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID4681155
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nametert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1cccc(CSc2nnc(C(C)NC(=O)OC(C)(C)C)o2)c1
InChIInChI=1S/C17H23N3O3S/c1-11-7-6-8-13(9-11)10-24-16-20-19-14(22-16)12(2)18-15(21)23-17(3,4)5/h6-9,12H,10H2,1-5H3,(H,18,21)
InChIKeyVRLBPOWDHUUWRR-UHFFFAOYSA-N
XLogP4.26
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S,2R)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 7481341
tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92508634
tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 3718218
tert-butyl N-[(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 9125174
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3762551
tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665153
tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 51436273
tert-butyl N-[1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3714640
tert-butyl N-[(1S)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 2044833
tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3847468
tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 7061858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 4681155) is tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is Cc1cccc(CSc2nnc(C(C)NC(=O)OC(C)(C)C)o2)c1.
What is the InChIKey of tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is VRLBPOWDHUUWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11-7-6-8-13(9-11)10-24-16-20-19-14(22-16)12(2)18-15(21)23-17(3,4)5/h6-9,12H,10H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 349.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 4681155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).