N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C16H21N3O2S2 — CID 11916577

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C16H21N3O2S2/c1-10-5-3-6-12(11(10)2)17-14(20)9-23-16-19-18-15(21-16)13-7-4-8-22-13/h4,7-8,10-12H,3,5-6,9H2,1-2H3,(H,17,20)/t10-,11-,12+/m1/s1
InChIKeySTACTNWNQXRPHF-UTUOFQBUSA-N
MW351.50 g/mol
LogP3.83
Rot. Bonds5

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 11916577) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID11916577
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C16H21N3O2S2/c1-10-5-3-6-12(11(10)2)17-14(20)9-23-16-19-18-15(21-16)13-7-4-8-22-13/h4,7-8,10-12H,3,5-6,9H2,1-2H3,(H,17,20)/t10-,11-,12+/m1/s1
InChIKeySTACTNWNQXRPHF-UTUOFQBUSA-N
XLogP3.83
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7808638
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11904781
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11913234
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11925786
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11911457
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11916497
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 3979959
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135848187
N-[(1R,2S)-2-methylcyclohexyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682970
N-propan-2-yl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 8582333
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7562747
N-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 8582336

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 11916577) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nnc(-c2cccs2)o1.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is STACTNWNQXRPHF-UTUOFQBUSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-10-5-3-6-12(11(10)2)17-14(20)9-23-16-19-18-15(21-16)13-7-4-8-22-13/h4,7-8,10-12H,3,5-6,9H2,1-2H3,(H,17,20)/t10-,11-,12+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 351.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 11916577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).