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

C27H29N3O2S — CID 71813829

IUPAC(2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
SMILESOC[C@@H]1C[C@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIInChI=1S/C27H29N3O2S/c31-17-24-16-25(32)12-14-30(24)13-11-19-5-9-23(10-6-19)28-27-29-26(18-33-27)22-8-7-20-3-1-2-4-21(20)15-22/h1-10,15,18,24-25,31-32H,11-14,16-17H2,(H,28,29)/t24-,25+/m0/s1
InChIKeyACZJGLPLAZYYDS-LOSJGSFVSA-N
MW459.62 g/mol
LogP5.07
Rot. Bonds7

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

(2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol (PubChem CID 71813829) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is (2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
PubChem CID71813829
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name(2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
SMILESOC[C@@H]1C[C@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIInChI=1S/C27H29N3O2S/c31-17-24-16-25(32)12-14-30(24)13-11-19-5-9-23(10-6-19)28-27-29-26(18-33-27)22-8-7-20-3-1-2-4-21(20)15-22/h1-10,15,18,24-25,31-32H,11-14,16-17H2,(H,28,29)/t24-,25+/m0/s1
InChIKeyACZJGLPLAZYYDS-LOSJGSFVSA-N
XLogP5.07
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
The IUPAC name of (2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol (CID 71813829) is (2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol.
What is the SMILES notation for (2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
The canonical SMILES for (2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol is OC[C@@H]1C[C@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1.
What is the InChIKey of (2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
The InChIKey is ACZJGLPLAZYYDS-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H29N3O2S/c31-17-24-16-25(32)12-14-30(24)13-11-19-5-9-23(10-6-19)28-27-29-26(18-33-27)22-8-7-20-3-1-2-4-21(20)15-22/h1-10,15,18,24-25,31-32H,11-14,16-17H2,(H,28,29)/t24-,25+/m0/s1.
What are the key properties of (2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
(2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol has a molecular weight of 459.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol is sourced from PubChem (CID 71813829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).