[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone

C26H29N3O3S — CID 71293015

IUPAC[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
SMILESCN[C@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC[C@H]1C
InChIInChI=1S/C26H29N3O3S/c1-17-12-13-29(16-21(17)27-2)25(30)24-15-28-26(33-24)31-20-9-11-23-19(14-20)8-10-22(32-23)18-6-4-3-5-7-18/h3-7,9,11,14-15,17,21-22,27H,8,10,12-13,16H2,1-2H3/t17-,21+,22+/m1/s1
InChIKeyDKIOBZKJCGVWDK-WTNAPCKOSA-N
MW463.60 g/mol
LogP5.07
Rot. Bonds5

About [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone

[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone (PubChem CID 71293015) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
PubChem CID71293015
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
SMILESCN[C@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC[C@H]1C
InChIInChI=1S/C26H29N3O3S/c1-17-12-13-29(16-21(17)27-2)25(30)24-15-28-26(33-24)31-20-9-11-23-19(14-20)8-10-22(32-23)18-6-4-3-5-7-18/h3-7,9,11,14-15,17,21-22,27H,8,10,12-13,16H2,1-2H3/t17-,21+,22+/m1/s1
InChIKeyDKIOBZKJCGVWDK-WTNAPCKOSA-N
XLogP5.07
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone (CID 71293015) is [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone is CN[C@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC[C@H]1C.
What is the InChIKey of [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The InChIKey is DKIOBZKJCGVWDK-WTNAPCKOSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-17-12-13-29(16-21(17)27-2)25(30)24-15-28-26(33-24)31-20-9-11-23-19(14-20)8-10-22(32-23)18-6-4-3-5-7-18/h3-7,9,11,14-15,17,21-22,27H,8,10,12-13,16H2,1-2H3/t17-,21+,22+/m1/s1.
What are the key properties of [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone has a molecular weight of 463.60 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 71293015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).