[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone

C13H20N2O3S — CID 133121944

IUPAC[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone
SMILESCCc1nc(C)sc1C(=O)N1CC[C@](C)(O)[C@H](O)C1
InChIInChI=1S/C13H20N2O3S/c1-4-9-11(19-8(2)14-9)12(17)15-6-5-13(3,18)10(16)7-15/h10,16,18H,4-7H2,1-3H3/t10-,13+/m1/s1
InChIKeyXCUBKDAVNVBYKU-MFKMUULPSA-N
MW284.38 g/mol
LogP0.97
Rot. Bonds2

About [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone

[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 133121944) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone
PubChem CID133121944
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone
SMILESCCc1nc(C)sc1C(=O)N1CC[C@](C)(O)[C@H](O)C1
InChIInChI=1S/C13H20N2O3S/c1-4-9-11(19-8(2)14-9)12(17)15-6-5-13(3,18)10(16)7-15/h10,16,18H,4-7H2,1-3H3/t10-,13+/m1/s1
InChIKeyXCUBKDAVNVBYKU-MFKMUULPSA-N
XLogP0.97
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methanone
CID 72883504
(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methanone
CID 156607362
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone
CID 77090670
3-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56753419
(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 70712734
3-[[(3S)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 95709175
(4-ethylthiadiazol-5-yl)-[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 110156524
4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
CID 72890012
[(3R)-3-aminopiperidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 124594351
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72925092
[3-(methylamino)piperidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 119493981
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 71873404

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone (CID 133121944) is [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone is CCc1nc(C)sc1C(=O)N1CC[C@](C)(O)[C@H](O)C1.
What is the InChIKey of [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is XCUBKDAVNVBYKU-MFKMUULPSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-9-11(19-8(2)14-9)12(17)15-6-5-13(3,18)10(16)7-15/h10,16,18H,4-7H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone?
[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 284.38 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(4-ethyl-2-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 133121944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).