1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone

C18H31N5O2 — CID 164630526

IUPAC1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone
SMILESCCn1c([C@H]2CCCN(C(C)=O)[C@H]2C)nnc1N1CCC(OC)CC1
InChIInChI=1S/C18H31N5O2/c1-5-22-17(16-7-6-10-23(13(16)2)14(3)24)19-20-18(22)21-11-8-15(25-4)9-12-21/h13,15-16H,5-12H2,1-4H3/t13-,16-/m0/s1
InChIKeyUNUSBIASRYCVOU-BBRMVZONSA-N
MW349.48 g/mol
LogP2.03
Rot. Bonds4

About 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone

1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone (PubChem CID 164630526) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone
PubChem CID164630526
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone
SMILESCCn1c([C@H]2CCCN(C(C)=O)[C@H]2C)nnc1N1CCC(OC)CC1
InChIInChI=1S/C18H31N5O2/c1-5-22-17(16-7-6-10-23(13(16)2)14(3)24)19-20-18(22)21-11-8-15(25-4)9-12-21/h13,15-16H,5-12H2,1-4H3/t13-,16-/m0/s1
InChIKeyUNUSBIASRYCVOU-BBRMVZONSA-N
XLogP2.03
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone (CID 164630526) is 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone is CCn1c([C@H]2CCCN(C(C)=O)[C@H]2C)nnc1N1CCC(OC)CC1.
What is the InChIKey of 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone?
The InChIKey is UNUSBIASRYCVOU-BBRMVZONSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-5-22-17(16-7-6-10-23(13(16)2)14(3)24)19-20-18(22)21-11-8-15(25-4)9-12-21/h13,15-16H,5-12H2,1-4H3/t13-,16-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone?
1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-[4-ethyl-5-(4-methoxypiperidin-1-yl)-1,2,4-triazol-3-yl]-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 164630526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).