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

C23H26ClN3O2S — CID 71814677

IUPAC(2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C23H26ClN3O2S/c24-21-4-2-1-3-20(21)22-15-30-23(26-22)25-17-7-5-16(6-8-17)9-11-27-12-10-19(29)13-18(27)14-28/h1-8,15,18-19,28-29H,9-14H2,(H,25,26)/t18-,19+/m1/s1
InChIKeyIIVAMRJXZLTDKR-MOPGFXCFSA-N
MW444.00 g/mol
LogP4.57
Rot. Bonds7

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

(2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 71814677) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is (2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID71814677
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name(2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C23H26ClN3O2S/c24-21-4-2-1-3-20(21)22-15-30-23(26-22)25-17-7-5-16(6-8-17)9-11-27-12-10-19(29)13-18(27)14-28/h1-8,15,18-19,28-29H,9-14H2,(H,25,26)/t18-,19+/m1/s1
InChIKeyIIVAMRJXZLTDKR-MOPGFXCFSA-N
XLogP4.57
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.57
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
(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
(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
(2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
CID 71813830
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (CID 71814677) is (2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-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-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1.
What is the InChIKey of (2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is IIVAMRJXZLTDKR-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c24-21-4-2-1-3-20(21)22-15-30-23(26-22)25-17-7-5-16(6-8-17)9-11-27-12-10-19(29)13-18(27)14-28/h1-8,15,18-19,28-29H,9-14H2,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of (2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
(2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 444.00 g/mol, XLogP of 4.57, 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-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 71814677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).