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

C18H25N3O3S2 — CID 665094

IUPACtert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C18H25N3O3S2/c1-18(2,3)24-16(22)19-14(10-11-25-4)15-20-21-17(23-15)26-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyUZAQETYODIEMAN-AWEZNQCLSA-N
MW395.55 g/mol
LogP4.68
Rot. Bonds8

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

tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate (PubChem CID 665094) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate
PubChem CID665094
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Nametert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C18H25N3O3S2/c1-18(2,3)24-16(22)19-14(10-11-25-4)15-20-21-17(23-15)26-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyUZAQETYODIEMAN-AWEZNQCLSA-N
XLogP4.68
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 932466
tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 933649
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
(S)-2-[5-(3-Methyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 7613168
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-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 666554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate (CID 665094) is tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate?
The InChIKey is UZAQETYODIEMAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-18(2,3)24-16(22)19-14(10-11-25-4)15-20-21-17(23-15)26-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate has a molecular weight of 395.55 g/mol, XLogP of 4.68, 8 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-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 665094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).