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

C20H29N3O5S — CID 3620129

IUPACtert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
SMILESCc1ccccc1CS(=O)(=O)c1nnc(C(CC(C)C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C20H29N3O5S/c1-13(2)11-16(21-18(24)28-20(4,5)6)17-22-23-19(27-17)29(25,26)12-15-10-8-7-9-14(15)3/h7-10,13,16H,11-12H2,1-6H3,(H,21,24)
InChIKeyYHEGOWAWRJPXJC-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.96
Rot. Bonds7

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

tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate (PubChem CID 3620129) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
PubChem CID3620129
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nametert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
SMILESCc1ccccc1CS(=O)(=O)c1nnc(C(CC(C)C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C20H29N3O5S/c1-13(2)11-16(21-18(24)28-20(4,5)6)17-22-23-19(27-17)29(25,26)12-15-10-8-7-9-14(15)3/h7-10,13,16H,11-12H2,1-6H3,(H,21,24)
InChIKeyYHEGOWAWRJPXJC-UHFFFAOYSA-N
XLogP3.96
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
CID 2004830
tert-butyl N-[(1R,2R)-1-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 51554579
tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3750209
tert-butyl N-[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
CID 139227792
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-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 7499523
tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 51554565
tert-butyl N-[(1S,2R)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 2027582
methyl 2-[[5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4896272
tert-butyl N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 5159397
tert-butyl N-[(1R)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 51553863
tert-butyl N-[3-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]butyl]carbamate
CID 4886970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate (CID 3620129) is tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate is Cc1ccccc1CS(=O)(=O)c1nnc(C(CC(C)C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate?
The InChIKey is YHEGOWAWRJPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-13(2)11-16(21-18(24)28-20(4,5)6)17-22-23-19(27-17)29(25,26)12-15-10-8-7-9-14(15)3/h7-10,13,16H,11-12H2,1-6H3,(H,21,24).
What are the key properties of tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate?
tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate has a molecular weight of 423.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate is sourced from PubChem (CID 3620129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).