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

C20H27N3O3S — CID 3847468

IUPACtert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)=CCSc1nnc(C(Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C20H27N3O3S/c1-14(2)11-12-27-19-23-22-17(25-19)16(13-15-9-7-6-8-10-15)21-18(24)26-20(3,4)5/h6-11,16H,12-13H2,1-5H3,(H,21,24)
InChIKeyNBGRTIDDPLSJIL-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.94
Rot. Bonds7

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

tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 3847468) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
PubChem CID3847468
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nametert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)=CCSc1nnc(C(Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C20H27N3O3S/c1-14(2)11-12-27-19-23-22-17(25-19)16(13-15-9-7-6-8-10-15)21-18(24)26-20(3,4)5/h6-11,16H,12-13H2,1-5H3,(H,21,24)
InChIKeyNBGRTIDDPLSJIL-UHFFFAOYSA-N
XLogP4.94
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate with MolForge

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Related Compounds

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-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 7499523
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate
CID 6105839
tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
CID 947210
tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 6585613
tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3750209
tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 663018
tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 6577498
tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate
CID 175124964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (CID 3847468) is tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is CC(C)=CCSc1nnc(C(Cc2ccccc2)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The InChIKey is NBGRTIDDPLSJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14(2)11-12-27-19-23-22-17(25-19)16(13-15-9-7-6-8-10-15)21-18(24)26-20(3,4)5/h6-11,16H,12-13H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 389.52 g/mol, XLogP of 4.94, 7 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-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 3847468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).