methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C14H23N3O5S — CID 9125159

IUPACmethyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C14H23N3O5S/c1-8(2)10(15-12(19)22-14(3,4)5)11-16-17-13(21-11)23-7-9(18)20-6/h8,10H,7H2,1-6H3,(H,15,19)/t10-/m0/s1
InChIKeyCNDORWNNAFJMHW-JTQLQIEISA-N
MW345.42 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 9125159) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID9125159
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Namemethyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C14H23N3O5S/c1-8(2)10(15-12(19)22-14(3,4)5)11-16-17-13(21-11)23-7-9(18)20-6/h8,10H,7H2,1-6H3,(H,15,19)/t10-/m0/s1
InChIKeyCNDORWNNAFJMHW-JTQLQIEISA-N
XLogP2.56
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 22694244
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-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate
CID 6105839
tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92507849
methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006660
tert-butyl N-[(1R,2S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92506775
tert-butyl N-[(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 9125174
tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 7061858
tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3513169
tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
CID 7509706
tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92506959
tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3762551

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 9125159) is methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1.
What is the InChIKey of methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is CNDORWNNAFJMHW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-8(2)10(15-12(19)22-14(3,4)5)11-16-17-13(21-11)23-7-9(18)20-6/h8,10H,7H2,1-6H3,(H,15,19)/t10-/m0/s1.
What are the key properties of methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 345.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 9125159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).