(3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol

C17H22N2O3S — CID 56906578

IUPAC(3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol
SMILESCOc1cccc(-c2ncc(CN3CC[C@H](CO)[C@@H](O)C3)s2)c1
InChIInChI=1S/C17H22N2O3S/c1-22-14-4-2-3-12(7-14)17-18-8-15(23-17)9-19-6-5-13(11-20)16(21)10-19/h2-4,7-8,13,16,20-21H,5-6,9-11H2,1H3/t13-,16+/m1/s1
InChIKeyKMWNTWGPBMLTOH-CJNGLKHVSA-N
MW334.44 g/mol
LogP1.99
Rot. Bonds5

About (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol

(3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol (PubChem CID 56906578) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol
PubChem CID56906578
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol
SMILESCOc1cccc(-c2ncc(CN3CC[C@H](CO)[C@@H](O)C3)s2)c1
InChIInChI=1S/C17H22N2O3S/c1-22-14-4-2-3-12(7-14)17-18-8-15(23-17)9-19-6-5-13(11-20)16(21)10-19/h2-4,7-8,13,16,20-21H,5-6,9-11H2,1H3/t13-,16+/m1/s1
InChIKeyKMWNTWGPBMLTOH-CJNGLKHVSA-N
XLogP1.99
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol (CID 56906578) is (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol is COc1cccc(-c2ncc(CN3CC[C@H](CO)[C@@H](O)C3)s2)c1.
What is the InChIKey of (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol?
The InChIKey is KMWNTWGPBMLTOH-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-22-14-4-2-3-12(7-14)17-18-8-15(23-17)9-19-6-5-13(11-20)16(21)10-19/h2-4,7-8,13,16,20-21H,5-6,9-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol?
(3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol has a molecular weight of 334.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 56906578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).