(2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

C23H25Cl2N3O2S — CID 71812415

IUPAC(2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C23H25Cl2N3O2S/c24-16-3-6-20(21(25)11-16)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1
InChIKeyXIMGKTHOXDOTSY-MOPGFXCFSA-N
MW478.45 g/mol
LogP5.22
Rot. Bonds7

About (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

(2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 71812415) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID71812415
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC Name(2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C23H25Cl2N3O2S/c24-16-3-6-20(21(25)11-16)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1
InChIKeyXIMGKTHOXDOTSY-MOPGFXCFSA-N
XLogP5.22
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Amgen-23
CID 71627420
(2R,4S)-2-(Hydroxymethyl)-1-(4-((4-(4-(trifluoromethyl)phenyl)thiazol-2-yl)amino)phenethyl)piperidin-4-ol
CID 56929818
4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
CID 15945174
(2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812416
(2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812417
(2R,4S)-1-[2-[4-[[4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812418
(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
CID 71813675
(2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
CID 71813828
(2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
CID 71813829
(3R,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 71813832
(3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 71813975
(3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 71813976

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (CID 71812415) is (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1.
What is the InChIKey of (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is XIMGKTHOXDOTSY-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S/c24-16-3-6-20(21(25)11-16)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1.
What are the key properties of (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
(2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 478.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 71812415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).