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

C15H25N3O3S2 — CID 3792914

IUPACtert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESC=C(C)CSc1nnc(C(CCSC)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H25N3O3S2/c1-10(2)9-23-14-18-17-12(20-14)11(7-8-22-6)16-13(19)21-15(3,4)5/h11H,1,7-9H2,2-6H3,(H,16,19)
InChIKeyUBCVFJLUMJNYSW-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.06
Rot. Bonds8

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

tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (PubChem CID 3792914) has the molecular formula C15H25N3O3S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
PubChem CID3792914
Molecular FormulaC15H25N3O3S2
Molecular Weight359.52 g/mol
Exact Mass359.13
IUPAC Nametert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESC=C(C)CSc1nnc(C(CCSC)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H25N3O3S2/c1-10(2)9-23-14-18-17-12(20-14)11(7-8-22-6)16-13(19)21-15(3,4)5/h11H,1,7-9H2,2-6H3,(H,16,19)
InChIKeyUBCVFJLUMJNYSW-UHFFFAOYSA-N
XLogP4.06
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate;N,N-dimethylformamide
CID 163331626
tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 4006674
tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665153
tert-butyl N-[(1S)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 2044833
tert-butyl N-[1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3714640
tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3903544
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
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-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
CID 7509706
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9125159
tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate
CID 146165550

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (CID 3792914) is tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is C=C(C)CSc1nnc(C(CCSC)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The InChIKey is UBCVFJLUMJNYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S2/c1-10(2)9-23-14-18-17-12(20-14)11(7-8-22-6)16-13(19)21-15(3,4)5/h11H,1,7-9H2,2-6H3,(H,16,19).
What are the key properties of tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate has a molecular weight of 359.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 3792914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).