2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide

C20H26N4O3S — CID 7805692

IUPAC2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(=O)N[C@@H]3CCCC[C@@H]3C)o2)cc1C
InChIInChI=1S/C20H26N4O3S/c1-12-8-9-15(10-14(12)3)18-23-24-20(27-18)28-11-17(25)22-19(26)21-16-7-5-4-6-13(16)2/h8-10,13,16H,4-7,11H2,1-3H3,(H2,21,22,25,26)/t13-,16+/m0/s1
InChIKeyRUFIIKDELBVMAV-XJKSGUPXSA-N
MW402.52 g/mol
LogP3.85
Rot. Bonds5

About 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide

2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide (PubChem CID 7805692) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
PubChem CID7805692
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(=O)N[C@@H]3CCCC[C@@H]3C)o2)cc1C
InChIInChI=1S/C20H26N4O3S/c1-12-8-9-15(10-14(12)3)18-23-24-20(27-18)28-11-17(25)22-19(26)21-16-7-5-4-6-13(16)2/h8-10,13,16H,4-7,11H2,1-3H3,(H2,21,22,25,26)/t13-,16+/m0/s1
InChIKeyRUFIIKDELBVMAV-XJKSGUPXSA-N
XLogP3.85
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7805693
N-(cyclopentylcarbamoyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7794604
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11916497
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696256
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4823535
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 40910267
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7562747
N-[(1R,2S)-2-methylcyclohexyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682970
N-(cyclohexylcarbamoyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562453
N-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 7412445
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 3979959
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 7794474

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide (CID 7805692) is 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)NC(=O)N[C@@H]3CCCC[C@@H]3C)o2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide?
The InChIKey is RUFIIKDELBVMAV-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-12-8-9-15(10-14(12)3)18-23-24-20(27-18)28-11-17(25)22-19(26)21-16-7-5-4-6-13(16)2/h8-10,13,16H,4-7,11H2,1-3H3,(H2,21,22,25,26)/t13-,16+/m0/s1.
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide?
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide has a molecular weight of 402.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide is sourced from PubChem (CID 7805692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).