1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone

C19H28N4O — CID 149413765

IUPAC1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
SMILESCC(C)N1CCC[C@@H](CC(=O)c2ccc3c(c2)nnn3C(C)C)C1
InChIInChI=1S/C19H28N4O/c1-13(2)22-9-5-6-15(12-22)10-19(24)16-7-8-18-17(11-16)20-21-23(18)14(3)4/h7-8,11,13-15H,5-6,9-10,12H2,1-4H3/t15-/m0/s1
InChIKeyYRTWPQKJUNXTIA-HNNXBMFYSA-N
MW328.46 g/mol
LogP3.71
Rot. Bonds5

About 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone

1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone (PubChem CID 149413765) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
PubChem CID149413765
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
SMILESCC(C)N1CCC[C@@H](CC(=O)c2ccc3c(c2)nnn3C(C)C)C1
InChIInChI=1S/C19H28N4O/c1-13(2)22-9-5-6-15(12-22)10-19(24)16-7-8-18-17(11-16)20-21-23(18)14(3)4/h7-8,11,13-15H,5-6,9-10,12H2,1-4H3/t15-/m0/s1
InChIKeyYRTWPQKJUNXTIA-HNNXBMFYSA-N
XLogP3.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone?
The IUPAC name of 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone (CID 149413765) is 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone is CC(C)N1CCC[C@@H](CC(=O)c2ccc3c(c2)nnn3C(C)C)C1.
What is the InChIKey of 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone?
The InChIKey is YRTWPQKJUNXTIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-13(2)22-9-5-6-15(12-22)10-19(24)16-7-8-18-17(11-16)20-21-23(18)14(3)4/h7-8,11,13-15H,5-6,9-10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone?
1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone has a molecular weight of 328.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone is sourced from PubChem (CID 149413765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).