2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone

C21H28N4O3 — CID 24817694

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone
SMILESCOc1c(C)cc(C(=O)C2CCCN(C(=O)Cn3nc(C)nc3C)C2)cc1C
InChIInChI=1S/C21H28N4O3/c1-13-9-18(10-14(2)21(13)28-5)20(27)17-7-6-8-24(11-17)19(26)12-25-16(4)22-15(3)23-25/h9-10,17H,6-8,11-12H2,1-5H3
InChIKeySFNHSGULGCQFKJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.64
Rot. Bonds5

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone (PubChem CID 24817694) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone
PubChem CID24817694
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone
SMILESCOc1c(C)cc(C(=O)C2CCCN(C(=O)Cn3nc(C)nc3C)C2)cc1C
InChIInChI=1S/C21H28N4O3/c1-13-9-18(10-14(2)21(13)28-5)20(27)17-7-6-8-24(11-17)19(26)12-25-16(4)22-15(3)23-25/h9-10,17H,6-8,11-12H2,1-5H3
InChIKeySFNHSGULGCQFKJ-UHFFFAOYSA-N
XLogP2.64
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone (CID 24817694) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone is COc1c(C)cc(C(=O)C2CCCN(C(=O)Cn3nc(C)nc3C)C2)cc1C.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone?
The InChIKey is SFNHSGULGCQFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13-9-18(10-14(2)21(13)28-5)20(27)17-7-6-8-24(11-17)19(26)12-25-16(4)22-15(3)23-25/h9-10,17H,6-8,11-12H2,1-5H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 24817694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).