(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol

C23H30N2O4S — CID 24785159

IUPAC(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol
SMILESCCc1cc(-c2nnc(-c3cc(C)c(CC(C)C)s3)o2)cc(C)c1OC[C@@H](O)CO
InChIInChI=1S/C23H30N2O4S/c1-6-16-10-17(8-15(5)21(16)28-12-18(27)11-26)22-24-25-23(29-22)20-9-14(4)19(30-20)7-13(2)3/h8-10,13,18,26-27H,6-7,11-12H2,1-5H3/t18-/m0/s1
InChIKeyXMJXPVNXOQYNAM-SFHVURJKSA-N
MW430.57 g/mol
LogP4.57
Rot. Bonds9

About (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol

(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol (PubChem CID 24785159) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol
PubChem CID24785159
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol
SMILESCCc1cc(-c2nnc(-c3cc(C)c(CC(C)C)s3)o2)cc(C)c1OC[C@@H](O)CO
InChIInChI=1S/C23H30N2O4S/c1-6-16-10-17(8-15(5)21(16)28-12-18(27)11-26)22-24-25-23(29-22)20-9-14(4)19(30-20)7-13(2)3/h8-10,13,18,26-27H,6-7,11-12H2,1-5H3/t18-/m0/s1
InChIKeyXMJXPVNXOQYNAM-SFHVURJKSA-N
XLogP4.57
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol with MolForge

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Related Compounds

1-amino-3-[2,6-dimethyl-4-[5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propan-2-ol
CID 59497945
3-[4-[5-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
CID 59272939
(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol
CID 68763893
3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68762745
(2R)-3-[2-ethyl-4-[5-[2-methoxy-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68555501
1-amino-3-[2,6-dimethyl-4-[5-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propan-2-ol
CID 59497883
acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol
CID 68501510
3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol
CID 68555668
3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
CID 69043460
(2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 66829288
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
1-amino-3-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
CID 59234765

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol (CID 24785159) is (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol is CCc1cc(-c2nnc(-c3cc(C)c(CC(C)C)s3)o2)cc(C)c1OC[C@@H](O)CO.
What is the InChIKey of (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol?
The InChIKey is XMJXPVNXOQYNAM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-6-16-10-17(8-15(5)21(16)28-12-18(27)11-26)22-24-25-23(29-22)20-9-14(4)19(30-20)7-13(2)3/h8-10,13,18,26-27H,6-7,11-12H2,1-5H3/t18-/m0/s1.
What are the key properties of (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol?
(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 430.57 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 24785159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).