2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C17H28N4O3 — CID 129492315

IUPAC2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCOCc1nc([C@@H]2CCCCN2C(=O)CC2(O)CCCCC2)n[nH]1
InChIInChI=1S/C17H28N4O3/c1-24-12-14-18-16(20-19-14)13-7-3-6-10-21(13)15(22)11-17(23)8-4-2-5-9-17/h13,23H,2-12H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeyFTPNCQRVYFNUTJ-ZDUSSCGKSA-N
MW336.44 g/mol
LogP2.09
Rot. Bonds5

About 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 129492315) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID129492315
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCOCc1nc([C@@H]2CCCCN2C(=O)CC2(O)CCCCC2)n[nH]1
InChIInChI=1S/C17H28N4O3/c1-24-12-14-18-16(20-19-14)13-7-3-6-10-21(13)15(22)11-17(23)8-4-2-5-9-17/h13,23H,2-12H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeyFTPNCQRVYFNUTJ-ZDUSSCGKSA-N
XLogP2.09
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 129492315) is 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is COCc1nc([C@@H]2CCCCN2C(=O)CC2(O)CCCCC2)n[nH]1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is FTPNCQRVYFNUTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-24-12-14-18-16(20-19-14)13-7-3-6-10-21(13)15(22)11-17(23)8-4-2-5-9-17/h13,23H,2-12H2,1H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 336.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 129492315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).