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

C28H31N3O2S — CID 71813830

IUPAC(2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
SMILESC[C@]1(O)CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)[C@@H](CO)C1
InChIInChI=1S/C28H31N3O2S/c1-28(33)13-15-31(25(17-28)18-32)14-12-20-6-10-24(11-7-20)29-27-30-26(19-34-27)23-9-8-21-4-2-3-5-22(21)16-23/h2-11,16,19,25,32-33H,12-15,17-18H2,1H3,(H,29,30)/t25-,28+/m1/s1
InChIKeyNAYQKHMTNWTGHH-NAKRPHOHSA-N
MW473.64 g/mol
LogP5.46
Rot. Bonds7

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

(2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol (PubChem CID 71813830) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
PubChem CID71813830
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name(2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
SMILESC[C@]1(O)CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)[C@@H](CO)C1
InChIInChI=1S/C28H31N3O2S/c1-28(33)13-15-31(25(17-28)18-32)14-12-20-6-10-24(11-7-20)29-27-30-26(19-34-27)23-9-8-21-4-2-3-5-22(21)16-23/h2-11,16,19,25,32-33H,12-15,17-18H2,1H3,(H,29,30)/t25-,28+/m1/s1
InChIKeyNAYQKHMTNWTGHH-NAKRPHOHSA-N
XLogP5.46
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
The IUPAC name of (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) is (2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol.
What is the SMILES notation for (2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
The canonical SMILES for (2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol is C[C@]1(O)CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)[C@@H](CO)C1.
What is the InChIKey of (2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
The InChIKey is NAYQKHMTNWTGHH-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-28(33)13-15-31(25(17-28)18-32)14-12-20-6-10-24(11-7-20)29-27-30-26(19-34-27)23-9-8-21-4-2-3-5-22(21)16-23/h2-11,16,19,25,32-33H,12-15,17-18H2,1H3,(H,29,30)/t25-,28+/m1/s1.
What are the key properties of (2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?
(2R,4S)-2-(hydroxymethyl)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol has a molecular weight of 473.64 g/mol, XLogP of 5.46, 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)-4-methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol is sourced from PubChem (CID 71813830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).