N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

C18H23N3O2S — CID 126169040

IUPACN-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)N[C@H]3CCCC[C@H]3C)c(=S)o2)cc1
InChIInChI=1S/C18H23N3O2S/c1-12-7-9-14(10-8-12)17-20-21(18(24)23-17)11-16(22)19-15-6-4-3-5-13(15)2/h7-10,13,15H,3-6,11H2,1-2H3,(H,19,22)/t13-,15+/m1/s1
InChIKeyHJLDDHALUNNSNG-HIFRSBDPSA-N
MW345.47 g/mol
LogP3.88
Rot. Bonds4

About N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126169040) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
PubChem CID126169040
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)N[C@H]3CCCC[C@H]3C)c(=S)o2)cc1
InChIInChI=1S/C18H23N3O2S/c1-12-7-9-14(10-8-12)17-20-21(18(24)23-17)11-16(22)19-15-6-4-3-5-13(15)2/h7-10,13,15H,3-6,11H2,1-2H3,(H,19,22)/t13-,15+/m1/s1
InChIKeyHJLDDHALUNNSNG-HIFRSBDPSA-N
XLogP3.88
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9272981
N-[(1R,2R)-2-methylcyclohexyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 9084484
N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126162626
N-[(1R,2R)-2-methylcyclohexyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 857351
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylphenyl)sulfanylacetamide
CID 894002
N-(2-methylcyclohexyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 24640348
N-(2-methylcyclohexyl)-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885648
N-[(1R,2S)-2-methylcyclohexyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8743015
5-methyl-N-[1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]furan-2-carboxamide
CID 49447313
N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 94799870
2-(benzotriazol-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8025550
N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99804550

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126169040) is N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is Cc1ccc(-c2nn(CC(=O)N[C@H]3CCCC[C@H]3C)c(=S)o2)cc1.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The InChIKey is HJLDDHALUNNSNG-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-7-9-14(10-8-12)17-20-21(18(24)23-17)11-16(22)19-15-6-4-3-5-13(15)2/h7-10,13,15H,3-6,11H2,1-2H3,(H,19,22)/t13-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 345.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126169040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).