N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H29N3O3S — CID 7318621

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

N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7318621) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 7318621
• Molecular Formula: C21H29N3O3S
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.19
• IUPAC Name: N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)c1ccc(OCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)o2)cc1
• InChI: InChI=1S/C21H29N3O3S/c1-14(2)16-8-10-17(11-9-16)26-12-20-23-24-21(27-20)28-13-19(25)22-18-7-5-4-6-15(18)3/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,22,25)/t15-,18+/m1/s1
• InChIKey: XTWZRTGQQVODNX-QAPCUYQASA-N
• XLogP: 4.56
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 7318621) is N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(C)c1ccc(OCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)o2)cc1.

What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is XTWZRTGQQVODNX-QAPCUYQASA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-14(2)16-8-10-17(11-9-16)26-12-20-23-24-21(27-20)28-13-19(25)22-18-7-5-4-6-15(18)3/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,22,25)/t15-,18+/m1/s1.

What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 403.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7318621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).