(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol

C18H31N3O4S — CID 157039464

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESCC(C)c1cnc(N2CCC[C@H](CN3C[C@H](O)[C@@H](O)[C@H](O)[C@@H]3CO)C2)s1
InChIInChI=1S/C18H31N3O4S/c1-11(2)15-6-19-18(26-15)20-5-3-4-12(7-20)8-21-9-14(23)17(25)16(24)13(21)10-22/h6,11-14,16-17,22-25H,3-5,7-10H2,1-2H3/t12-,13-,14-,16+,17+/m0/s1
InChIKeyDIBNKGKXGVRVFO-WLRQEKSISA-N
MW385.53 g/mol
LogP0.24
Rot. Bonds5

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039464) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039464
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESCC(C)c1cnc(N2CCC[C@H](CN3C[C@H](O)[C@@H](O)[C@H](O)[C@@H]3CO)C2)s1
InChIInChI=1S/C18H31N3O4S/c1-11(2)15-6-19-18(26-15)20-5-3-4-12(7-20)8-21-9-14(23)17(25)16(24)13(21)10-22/h6,11-14,16-17,22-25H,3-5,7-10H2,1-2H3/t12-,13-,14-,16+,17+/m0/s1
InChIKeyDIBNKGKXGVRVFO-WLRQEKSISA-N
XLogP0.24
TPSA100.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039629
[1-(5-methyl-1,3-thiazol-2-yl)piperidin-3-yl]methanol
CID 175647955
1-(5-propan-2-yl-1,3-thiazol-2-yl)azetidin-3-ol
CID 131042044
N-[1-[2-(3-ethylpiperidin-1-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62751961
[1-(5-amino-1,3-thiazol-2-yl)piperidin-3-yl]methanol
CID 102767699
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039631
2-(3-ethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62752952
(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039353
(2R,3R,4R,5S)-1-(cyclopentylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 161445653
(2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol
CID 155302780
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol
CID 157039541
N-[[2-(3-ethylpiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62751801

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157039464) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol is CC(C)c1cnc(N2CCC[C@H](CN3C[C@H](O)[C@@H](O)[C@H](O)[C@@H]3CO)C2)s1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is DIBNKGKXGVRVFO-WLRQEKSISA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-11(2)15-6-19-18(26-15)20-5-3-4-12(7-20)8-21-9-14(23)17(25)16(24)13(21)10-22/h6,11-14,16-17,22-25H,3-5,7-10H2,1-2H3/t12-,13-,14-,16+,17+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 385.53 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).