tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate

C20H29N3O5S — CID 2004830

IUPACtert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
SMILESCc1ccc(C)c(CS(=O)(=O)c2nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o2)c1
InChIInChI=1S/C20H29N3O5S/c1-12(2)16(21-18(24)28-20(5,6)7)17-22-23-19(27-17)29(25,26)11-15-10-13(3)8-9-14(15)4/h8-10,12,16H,11H2,1-7H3,(H,21,24)/t16-/m0/s1
InChIKeyKDPIOCLJCKXWCJ-INIZCTEOSA-N
MW423.54 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 2004830) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
PubChem CID2004830
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nametert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
SMILESCc1ccc(C)c(CS(=O)(=O)c2nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o2)c1
InChIInChI=1S/C20H29N3O5S/c1-12(2)16(21-18(24)28-20(5,6)7)17-22-23-19(27-17)29(25,26)11-15-10-13(3)8-9-14(15)4/h8-10,12,16H,11H2,1-7H3,(H,21,24)/t16-/m0/s1
InChIKeyKDPIOCLJCKXWCJ-INIZCTEOSA-N
XLogP3.88
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate with MolForge

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Related Compounds

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-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 3620129
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-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 4242621
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-[(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
tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3513169
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
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3750209

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate (CID 2004830) is tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate is Cc1ccc(C)c(CS(=O)(=O)c2nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o2)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?
The InChIKey is KDPIOCLJCKXWCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-12(2)16(21-18(24)28-20(5,6)7)17-22-23-19(27-17)29(25,26)11-15-10-13(3)8-9-14(15)4/h8-10,12,16H,11H2,1-7H3,(H,21,24)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 423.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 2004830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).