(2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol

C25H33N3O6 — CID 93184089

IUPAC(2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1cc(-c2noc([C@@H](NC[C@H](O)COCc3ccccc3)C(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C25H33N3O6/c1-16(2)22(26-13-19(29)15-33-14-17-9-7-6-8-10-17)25-27-24(28-34-25)18-11-20(30-3)23(32-5)21(12-18)31-4/h6-12,16,19,22,26,29H,13-15H2,1-5H3/t19-,22-/m0/s1
InChIKeyBVUFGUWYNWODKH-UGKGYDQZSA-N
MW471.55 g/mol
LogP3.63
Rot. Bonds13

About (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93184089) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID93184089
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name(2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1cc(-c2noc([C@@H](NC[C@H](O)COCc3ccccc3)C(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C25H33N3O6/c1-16(2)22(26-13-19(29)15-33-14-17-9-7-6-8-10-17)25-27-24(28-34-25)18-11-20(30-3)23(32-5)21(12-18)31-4/h6-12,16,19,22,26,29H,13-15H2,1-5H3/t19-,22-/m0/s1
InChIKeyBVUFGUWYNWODKH-UGKGYDQZSA-N
XLogP3.63
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

1-ethoxy-3-[[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]propan-2-ol
CID 42839107
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylpropanamide
CID 93117460
N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
CID 93071124
4-methyl-N-[(1S)-2-phenyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 98695111
4-methoxy-N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 93117452
2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
CID 42797782
1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
CID 46015533
benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate
CID 69414207
1-(2-methylpentan-3-ylamino)-3-phenylmethoxypropan-2-ol
CID 61469295
1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46016304
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-(trifluoromethyl)benzamide
CID 93117468
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol (CID 93184089) is (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol is COc1cc(-c2noc([C@@H](NC[C@H](O)COCc3ccccc3)C(C)C)n2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is BVUFGUWYNWODKH-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-16(2)22(26-13-19(29)15-33-14-17-9-7-6-8-10-17)25-27-24(28-34-25)18-11-20(30-3)23(32-5)21(12-18)31-4/h6-12,16,19,22,26,29H,13-15H2,1-5H3/t19-,22-/m0/s1.
What are the key properties of (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 471.55 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93184089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).