3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide

C22H25N5O4 — CID 51494811

IUPAC3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide
SMILESCOc1ccc([C@@H]2NC(=O)CC[C@@H]2NC(=O)CCn2nnc3ccccc32)c(OC)c1
InChIInChI=1S/C22H25N5O4/c1-30-14-7-8-15(19(13-14)31-2)22-17(9-10-20(28)24-22)23-21(29)11-12-27-18-6-4-3-5-16(18)25-26-27/h3-8,13,17,22H,9-12H2,1-2H3,(H,23,29)(H,24,28)/t17-,22-/m0/s1
InChIKeyRBNPMKKNMROYIK-JTSKRJEESA-N
MW423.47 g/mol
LogP1.97
Rot. Bonds7

About 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide

3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide (PubChem CID 51494811) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide
PubChem CID51494811
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide
SMILESCOc1ccc([C@@H]2NC(=O)CC[C@@H]2NC(=O)CCn2nnc3ccccc32)c(OC)c1
InChIInChI=1S/C22H25N5O4/c1-30-14-7-8-15(19(13-14)31-2)22-17(9-10-20(28)24-22)23-21(29)11-12-27-18-6-4-3-5-16(18)25-26-27/h3-8,13,17,22H,9-12H2,1-2H3,(H,23,29)(H,24,28)/t17-,22-/m0/s1
InChIKeyRBNPMKKNMROYIK-JTSKRJEESA-N
XLogP1.97
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 863088
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3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135490295
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
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3-(benzotriazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5424041
(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 92581747
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide
CID 3170800
5-amino-6-(2,4-dimethoxyphenyl)piperidin-2-one
CID 64541230
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CID 9285560
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide
CID 3198233
3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135517146
2-(benzotriazol-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide (CID 51494811) is 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide is COc1ccc([C@@H]2NC(=O)CC[C@@H]2NC(=O)CCn2nnc3ccccc32)c(OC)c1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide?
The InChIKey is RBNPMKKNMROYIK-JTSKRJEESA-N. The full InChI is InChI=1S/C22H25N5O4/c1-30-14-7-8-15(19(13-14)31-2)22-17(9-10-20(28)24-22)23-21(29)11-12-27-18-6-4-3-5-16(18)25-26-27/h3-8,13,17,22H,9-12H2,1-2H3,(H,23,29)(H,24,28)/t17-,22-/m0/s1.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide?
3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide has a molecular weight of 423.47 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(2S,3S)-2-(2,4-dimethoxyphenyl)-6-oxopiperidin-3-yl]propanamide is sourced from PubChem (CID 51494811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).