3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide

C24H31N3O3S — CID 59497936

IUPAC3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide
SMILESCc1cc(-c2nnc(-c3cc(CC(C)C)c(C)s3)o2)cc(C)c1CCC(=O)NCCO
InChIInChI=1S/C24H31N3O3S/c1-14(2)10-18-13-21(31-17(18)5)24-27-26-23(30-24)19-11-15(3)20(16(4)12-19)6-7-22(29)25-8-9-28/h11-14,28H,6-10H2,1-5H3,(H,25,29)
InChIKeyHZJZMHITJRTTOB-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.63
Rot. Bonds9

About 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide

3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide (PubChem CID 59497936) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide
PubChem CID59497936
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide
SMILESCc1cc(-c2nnc(-c3cc(CC(C)C)c(C)s3)o2)cc(C)c1CCC(=O)NCCO
InChIInChI=1S/C24H31N3O3S/c1-14(2)10-18-13-21(31-17(18)5)24-27-26-23(30-24)19-11-15(3)20(16(4)12-19)6-7-22(29)25-8-9-28/h11-14,28H,6-10H2,1-5H3,(H,25,29)
InChIKeyHZJZMHITJRTTOB-UHFFFAOYSA-N
XLogP4.63
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide?
The IUPAC name of 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide (CID 59497936) is 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide is Cc1cc(-c2nnc(-c3cc(CC(C)C)c(C)s3)o2)cc(C)c1CCC(=O)NCCO.
What is the InChIKey of 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide?
The InChIKey is HZJZMHITJRTTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-14(2)10-18-13-21(31-17(18)5)24-27-26-23(30-24)19-11-15(3)20(16(4)12-19)6-7-22(29)25-8-9-28/h11-14,28H,6-10H2,1-5H3,(H,25,29).
What are the key properties of 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide?
3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 441.60 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 59497936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).