1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol

C27H40N4O4S — CID 42639632

IUPAC1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol
SMILESCCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OCC(O)CNCCOC
InChIInChI=1S/C27H40N4O4S/c1-7-20-14-21(12-19(5)25(20)34-17-22(32)15-28-10-11-33-6)26-29-27(35-30-26)23-13-18(4)24(36-23)16-31(8-2)9-3/h12-14,22,28,32H,7-11,15-17H2,1-6H3
InChIKeyKJZJOCNAVSTRFG-UHFFFAOYSA-N
MW516.71 g/mol
LogP4.46
Rot. Bonds15

About 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol

1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol (PubChem CID 42639632) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol
PubChem CID42639632
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC Name1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol
SMILESCCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OCC(O)CNCCOC
InChIInChI=1S/C27H40N4O4S/c1-7-20-14-21(12-19(5)25(20)34-17-22(32)15-28-10-11-33-6)26-29-27(35-30-26)23-13-18(4)24(36-23)16-31(8-2)9-3/h12-14,22,28,32H,7-11,15-17H2,1-6H3
InChIKeyKJZJOCNAVSTRFG-UHFFFAOYSA-N
XLogP4.46
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol?
The IUPAC name of 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol (CID 42639632) is 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol is CCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OCC(O)CNCCOC.
What is the InChIKey of 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol?
The InChIKey is KJZJOCNAVSTRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-7-20-14-21(12-19(5)25(20)34-17-22(32)15-28-10-11-33-6)26-29-27(35-30-26)23-13-18(4)24(36-23)16-31(8-2)9-3/h12-14,22,28,32H,7-11,15-17H2,1-6H3.
What are the key properties of 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol?
1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol has a molecular weight of 516.71 g/mol, XLogP of 4.46, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-methoxyethylamino)propan-2-ol is sourced from PubChem (CID 42639632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).