N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C27H38N4O5S — CID 66829311

IUPACN-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2noc(-c3cc(C)c(CN(C)CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C27H38N4O5S/c1-7-19-10-20(8-18(5)25(19)35-15-21(33)11-28-24(34)14-32)26-29-27(36-30-26)22-9-17(4)23(37-22)13-31(6)12-16(2)3/h8-10,16,21,32-33H,7,11-15H2,1-6H3,(H,28,34)/t21-/m0/s1
InChIKeyGHEKPOPATTZHPU-NRFANRHFSA-N
MW530.69 g/mol
LogP3.58
Rot. Bonds13

About N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 66829311) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
PubChem CID66829311
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC NameN-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2noc(-c3cc(C)c(CN(C)CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C27H38N4O5S/c1-7-19-10-20(8-18(5)25(19)35-15-21(33)11-28-24(34)14-32)26-29-27(36-30-26)22-9-17(4)23(37-22)13-31(6)12-16(2)3/h8-10,16,21,32-33H,7,11-15H2,1-6H3,(H,28,34)/t21-/m0/s1
InChIKeyGHEKPOPATTZHPU-NRFANRHFSA-N
XLogP3.58
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 66829311) is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2noc(-c3cc(C)c(CN(C)CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO.
What is the InChIKey of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The InChIKey is GHEKPOPATTZHPU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-7-19-10-20(8-18(5)25(19)35-15-21(33)11-28-24(34)14-32)26-29-27(36-30-26)22-9-17(4)23(37-22)13-31(6)12-16(2)3/h8-10,16,21,32-33H,7,11-15H2,1-6H3,(H,28,34)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 530.69 g/mol, XLogP of 3.58, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 66829311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).