cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C19H25N3O3S — CID 654608

IUPACcyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)o2)c(C)c1
InChIInChI=1S/C19H25N3O3S/c1-13-8-9-16(14(2)10-13)20-11-17-21-22-19(25-17)26-12-18(23)24-15-6-4-3-5-7-15/h8-10,15,20H,3-7,11-12H2,1-2H3
InChIKeyHBHARJCMFORPEQ-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.27
Rot. Bonds7

About cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 654608) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID654608
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Namecyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)o2)c(C)c1
InChIInChI=1S/C19H25N3O3S/c1-13-8-9-16(14(2)10-13)20-11-17-21-22-19(25-17)26-12-18(23)24-15-6-4-3-5-7-15/h8-10,15,20H,3-7,11-12H2,1-2H3
InChIKeyHBHARJCMFORPEQ-UHFFFAOYSA-N
XLogP4.27
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 654608) is cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)o2)c(C)c1.
What is the InChIKey of cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HBHARJCMFORPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-13-8-9-16(14(2)10-13)20-11-17-21-22-19(25-17)26-12-18(23)24-15-6-4-3-5-7-15/h8-10,15,20H,3-7,11-12H2,1-2H3.
What are the key properties of cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 375.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 654608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).