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

C23H26ClN3O2S — CID 71814679

IUPAC(2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1
InChIInChI=1S/C23H26ClN3O2S/c24-18-3-1-2-17(12-18)22-15-30-23(26-22)25-19-6-4-16(5-7-19)8-10-27-11-9-21(29)13-20(27)14-28/h1-7,12,15,20-21,28-29H,8-11,13-14H2,(H,25,26)/t20-,21+/m1/s1
InChIKeyVPQJTFCFVWMFKD-RTWAWAEBSA-N
MW444.00 g/mol
LogP4.57
Rot. Bonds7

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

(2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 71814679) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is (2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID71814679
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name(2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1
InChIInChI=1S/C23H26ClN3O2S/c24-18-3-1-2-17(12-18)22-15-30-23(26-22)25-19-6-4-16(5-7-19)8-10-27-11-9-21(29)13-20(27)14-28/h1-7,12,15,20-21,28-29H,8-11,13-14H2,(H,25,26)/t20-,21+/m1/s1
InChIKeyVPQJTFCFVWMFKD-RTWAWAEBSA-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

CID 71627420
CID 71627420
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CID 71812415
CID 71812415
CID 71812416
CID 71812416
CID 71812417
CID 71812417
CID 71812418
CID 71812418
CID 71813675
CID 71813675
CID 71813828
CID 71813828
CID 71813829
CID 71813829
CID 71813830
CID 71813830
CID 71813832
CID 71813832
CID 71813975
CID 71813975

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (CID 71814679) is (2R,4S)-1-[2-[4-[[4-(3-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-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1.
What is the InChIKey of (2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is VPQJTFCFVWMFKD-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c24-18-3-1-2-17(12-18)22-15-30-23(26-22)25-19-6-4-16(5-7-19)8-10-27-11-9-21(29)13-20(27)14-28/h1-7,12,15,20-21,28-29H,8-11,13-14H2,(H,25,26)/t20-,21+/m1/s1.
What are the key properties of (2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
(2R,4S)-1-[2-[4-[[4-(3-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-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 71814679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).