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

C16H27N3O5S — CID 665542

IUPACethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C16H27N3O5S/c1-7-22-12(20)9-25-15-19-18-13(23-15)11(8-10(2)3)17-14(21)24-16(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,21)/t11-/m0/s1
InChIKeyKSIYFCDKMVHCGZ-NSHDSACASA-N
MW373.48 g/mol
LogP3.34
Rot. Bonds8

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

ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 665542) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID665542
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Nameethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C16H27N3O5S/c1-7-22-12(20)9-25-15-19-18-13(23-15)11(8-10(2)3)17-14(21)24-16(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,21)/t11-/m0/s1
InChIKeyKSIYFCDKMVHCGZ-NSHDSACASA-N
XLogP3.34
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 665542) is ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is KSIYFCDKMVHCGZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-7-22-12(20)9-25-15-19-18-13(23-15)11(8-10(2)3)17-14(21)24-16(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,21)/t11-/m0/s1.
What are the key properties of ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 373.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 665542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).