1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

C18H22N4O2 — CID 95225274

IUPAC1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)n[nH]1
InChIInChI=1S/C18H22N4O2/c1-13-19-16(21-20-13)9-10-17(23)22-11-5-8-15(12-22)18(24)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,20,21)/t15-/m0/s1
InChIKeyYIEXRPQJUPUEDC-HNNXBMFYSA-N
MW326.40 g/mol
LogP2.17
Rot. Bonds5

About 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 95225274) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID95225274
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)n[nH]1
InChIInChI=1S/C18H22N4O2/c1-13-19-16(21-20-13)9-10-17(23)22-11-5-8-15(12-22)18(24)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,20,21)/t15-/m0/s1
InChIKeyYIEXRPQJUPUEDC-HNNXBMFYSA-N
XLogP2.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136757579
5-[2-[(3S)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136757578
1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102602842
1-(3-benzoylpiperidin-1-yl)-3-methylbutan-1-one
CID 110394462
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95551455
1-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]pyridin-2-one
CID 70747255
1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 25288026
4-[(3R)-3-benzoylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95223490
3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 97276548
1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone
CID 110394612
3-methylsulfanyl-1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
CID 42309527
1-[3-(4-methylbenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110394634

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 95225274) is 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is Cc1nc(CCC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)n[nH]1.
What is the InChIKey of 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is YIEXRPQJUPUEDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-19-16(21-20-13)9-10-17(23)22-11-5-8-15(12-22)18(24)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 326.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 95225274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).