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

C22H29N3O3S — CID 59497945

IUPAC1-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
SMILESCc1cc(-c2nnc(-c3cc(CC(C)C)c(C)s3)o2)cc(C)c1OCC(O)CN
InChIInChI=1S/C22H29N3O3S/c1-12(2)6-16-9-19(29-15(16)5)22-25-24-21(28-22)17-7-13(3)20(14(4)8-17)27-11-18(26)10-23/h7-9,12,18,26H,6,10-11,23H2,1-5H3
InChIKeyPOECZWWTDUYKQT-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.29
Rot. Bonds8

About 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

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 (PubChem CID 59497945) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID59497945
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-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
SMILESCc1cc(-c2nnc(-c3cc(CC(C)C)c(C)s3)o2)cc(C)c1OCC(O)CN
InChIInChI=1S/C22H29N3O3S/c1-12(2)6-16-9-19(29-15(16)5)22-25-24-21(28-22)17-7-13(3)20(14(4)8-17)27-11-18(26)10-23/h7-9,12,18,26H,6,10-11,23H2,1-5H3
InChIKeyPOECZWWTDUYKQT-UHFFFAOYSA-N
XLogP4.29
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nnc(-c3cc(CC(C)C)c(C)s3)o2)cc(C)c1OCC(O)CN.
What is the InChIKey of 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?
The InChIKey is POECZWWTDUYKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-12(2)6-16-9-19(29-15(16)5)22-25-24-21(28-22)17-7-13(3)20(14(4)8-17)27-11-18(26)10-23/h7-9,12,18,26H,6,10-11,23H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 415.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59497945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).