2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid

C27H38N4O5S — CID 66829262

IUPAC2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid
SMILESCCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OC[C@@H](O)CN(C)CC(=O)O
InChIInChI=1S/C27H38N4O5S/c1-7-19-12-20(10-18(5)25(19)35-16-21(32)13-30(6)15-24(33)34)26-28-27(36-29-26)22-11-17(4)23(37-22)14-31(8-2)9-3/h10-12,21,32H,7-9,13-16H2,1-6H3,(H,33,34)/t21-/m0/s1
InChIKeyFRNSAYZZVHZRHT-NRFANRHFSA-N
MW530.69 g/mol
LogP4.24
Rot. Bonds14

About 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid

2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid (PubChem CID 66829262) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid
PubChem CID66829262
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC Name2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid
SMILESCCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OC[C@@H](O)CN(C)CC(=O)O
InChIInChI=1S/C27H38N4O5S/c1-7-19-12-20(10-18(5)25(19)35-16-21(32)13-30(6)15-24(33)34)26-28-27(36-29-26)22-11-17(4)23(37-22)14-31(8-2)9-3/h10-12,21,32H,7-9,13-16H2,1-6H3,(H,33,34)/t21-/m0/s1
InChIKeyFRNSAYZZVHZRHT-NRFANRHFSA-N
XLogP4.24
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid (CID 66829262) is 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid is CCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OC[C@@H](O)CN(C)CC(=O)O.
What is the InChIKey of 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid?
The InChIKey is FRNSAYZZVHZRHT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-7-19-12-20(10-18(5)25(19)35-16-21(32)13-30(6)15-24(33)34)26-28-27(36-29-26)22-11-17(4)23(37-22)14-31(8-2)9-3/h10-12,21,32H,7-9,13-16H2,1-6H3,(H,33,34)/t21-/m0/s1.
What are the key properties of 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid?
2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid has a molecular weight of 530.69 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-methylamino]acetic acid is sourced from PubChem (CID 66829262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).