2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C16H27N5O3 — CID 95888795

IUPAC2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCn1c(CN2CCC(O)CC2)nnc1[C@H]1CCCN(C(=O)CO)C1
InChIInChI=1S/C16H27N5O3/c1-19-14(10-20-7-4-13(23)5-8-20)17-18-16(19)12-3-2-6-21(9-12)15(24)11-22/h12-13,22-23H,2-11H2,1H3/t12-/m0/s1
InChIKeyXHHRSFOCEDRUDZ-LBPRGKRZSA-N
MW337.42 g/mol
LogP-0.53
Rot. Bonds4

About 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 95888795) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID95888795
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCn1c(CN2CCC(O)CC2)nnc1[C@H]1CCCN(C(=O)CO)C1
InChIInChI=1S/C16H27N5O3/c1-19-14(10-20-7-4-13(23)5-8-20)17-18-16(19)12-3-2-6-21(9-12)15(24)11-22/h12-13,22-23H,2-11H2,1H3/t12-/m0/s1
InChIKeyXHHRSFOCEDRUDZ-LBPRGKRZSA-N
XLogP-0.53
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 70765944
2-hydroxy-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70739128
2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95867246
1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 95861344
3-methoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 95871760
1-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hexan-1-one
CID 95866696
1-[[4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70726015
1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95889176
3-amino-1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 70732028
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 99961915
1-[[4-methyl-5-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126434317
1-[[4-methyl-5-(1-pyrimidin-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740494

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 95888795) is 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is Cn1c(CN2CCC(O)CC2)nnc1[C@H]1CCCN(C(=O)CO)C1.
What is the InChIKey of 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is XHHRSFOCEDRUDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-19-14(10-20-7-4-13(23)5-8-20)17-18-16(19)12-3-2-6-21(9-12)15(24)11-22/h12-13,22-23H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 337.42 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95888795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).