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

C23H27N3O2S — CID 71814675

IUPAC(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C23H27N3O2S/c27-15-20-14-21(28)11-13-26(20)12-10-17-6-8-19(9-7-17)24-23-25-22(16-29-23)18-4-2-1-3-5-18/h1-9,16,20-21,27-28H,10-15H2,(H,24,25)/t20-,21+/m1/s1
InChIKeyCMBJCLHLCIYVRO-RTWAWAEBSA-N
MW409.56 g/mol
LogP3.91
Rot. Bonds7

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

(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol (PubChem CID 71814675) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
PubChem CID71814675
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C23H27N3O2S/c27-15-20-14-21(28)11-13-26(20)12-10-17-6-8-19(9-7-17)24-23-25-22(16-29-23)18-4-2-1-3-5-18/h1-9,16,20-21,27-28H,10-15H2,(H,24,25)/t20-,21+/m1/s1
InChIKeyCMBJCLHLCIYVRO-RTWAWAEBSA-N
XLogP3.91
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.91
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-[[4-Benzyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73348028
N-(6-methyl-2-pyridinyl)-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine
CID 89423221
1-[4-[(1,3-Benzothiazol-2-ylamino)methyl]-2-fluorophenyl]piperidin-4-ol
CID 53522969
(2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812415
(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
[(2S)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol
CID 71813341
[(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol
CID 71813342
[1-[2-[4-[(4-Naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71813506

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
The IUPAC name of (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol (CID 71814675) is (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol.
What is the SMILES notation for (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
The canonical SMILES for (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol is OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
The InChIKey is CMBJCLHLCIYVRO-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-15-20-14-21(28)11-13-26(20)12-10-17-6-8-19(9-7-17)24-23-25-22(16-29-23)18-4-2-1-3-5-18/h1-9,16,20-21,27-28H,10-15H2,(H,24,25)/t20-,21+/m1/s1.
What are the key properties of (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol has a molecular weight of 409.56 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol is sourced from PubChem (CID 71814675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).