tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate

C15H19N3O3S — CID 947210

IUPACtert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1n[nH]c(=S)o1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)21-13(19)16-11(12-17-18-14(22)20-12)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,19)(H,18,22)/t11-/m1/s1
InChIKeyYGEHNQHQOLZSLV-LLVKDONJSA-N
MW321.40 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate

tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate (PubChem CID 947210) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
PubChem CID947210
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Nametert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1n[nH]c(=S)o1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)21-13(19)16-11(12-17-18-14(22)20-12)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,19)(H,18,22)/t11-/m1/s1
InChIKeyYGEHNQHQOLZSLV-LLVKDONJSA-N
XLogP3.54
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea
CID 171138998
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-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
CID 4906017
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)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate
CID 2771978
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
CID 74510096
tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3847468
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate (CID 947210) is tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1n[nH]c(=S)o1.
What is the InChIKey of tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate?
The InChIKey is YGEHNQHQOLZSLV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-15(2,3)21-13(19)16-11(12-17-18-14(22)20-12)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,19)(H,18,22)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate?
tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate has a molecular weight of 321.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 947210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).