tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate

C17H23N3O3S — CID 932679

IUPACtert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
SMILESCCSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H23N3O3S/c1-5-24-16-20-19-14(22-16)13(11-12-9-7-6-8-10-12)18-15(21)23-17(2,3)4/h6-10,13H,5,11H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyDQQWNPORYBXWHS-ZDUSSCGKSA-N
MW349.46 g/mol
LogP3.99
Rot. Bonds6

About tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate (PubChem CID 932679) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
PubChem CID932679
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nametert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
SMILESCCSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H23N3O3S/c1-5-24-16-20-19-14(22-16)13(11-12-9-7-6-8-10-12)18-15(21)23-17(2,3)4/h6-10,13H,5,11H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyDQQWNPORYBXWHS-ZDUSSCGKSA-N
XLogP3.99
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
CID 662313
tert-butyl N-[5-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 1864530
{5-[5-(2-Fluoro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pentyl}-carbamic acid tert-butyl ester
CID 1990302
tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 7472218
Tert-butyl 2-[5-(benzylsulfanyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 11913945
tert-butyl N-[(1S)-3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 663900
tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665182
tert-butyl N-[(1R)-2-methyl-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 665480
tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 665561
tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 666554
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 866874
Tert-butyl (5-{5-[(4-fluorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentyl)carbamate
CID 1964471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate (CID 932679) is tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate is CCSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate?
The InChIKey is DQQWNPORYBXWHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-24-16-20-19-14(22-16)13(11-12-9-7-6-8-10-12)18-15(21)23-17(2,3)4/h6-10,13H,5,11H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate has a molecular weight of 349.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 932679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).