N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C19H22N4O5S — CID 9362424

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)o2)cc(OC)c1OC
InChIInChI=1S/C19H22N4O5S/c1-19(10-20,12-5-6-12)21-15(24)9-29-18-23-22-17(28-18)11-7-13(25-2)16(27-4)14(8-11)26-3/h7-8,12H,5-6,9H2,1-4H3,(H,21,24)/t19-/m1/s1
InChIKeyGYBDLUVMPUALNJ-LJQANCHMSA-N
MW418.48 g/mol
LogP2.66
Rot. Bonds9

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9362424) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID9362424
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)o2)cc(OC)c1OC
InChIInChI=1S/C19H22N4O5S/c1-19(10-20,12-5-6-12)21-15(24)9-29-18-23-22-17(28-18)11-7-13(25-2)16(27-4)14(8-11)26-3/h7-8,12H,5-6,9H2,1-4H3,(H,21,24)/t19-/m1/s1
InChIKeyGYBDLUVMPUALNJ-LJQANCHMSA-N
XLogP2.66
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78503430
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 2466964
N-(1-cyano-1-cyclopropylethyl)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78766033
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7500473
N-[(2R)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857408
N-[(2S)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857409
N-(3-cyanothiophen-2-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536549
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 8024703
N-[(4-methoxyphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536681
N-(2,4,6-trichlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2524171
N-tert-butyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1173001
N-(2,6-difluorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536640

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 9362424) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)o2)cc(OC)c1OC.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GYBDLUVMPUALNJ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-19(10-20,12-5-6-12)21-15(24)9-29-18-23-22-17(28-18)11-7-13(25-2)16(27-4)14(8-11)26-3/h7-8,12H,5-6,9H2,1-4H3,(H,21,24)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9362424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).