3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide

C22H31N5O3 — CID 51943124

IUPAC3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide
SMILESCOc1cccc(C(=O)NC2CCN([C@@H](C)C(=O)Nc3ccnn3C(C)C)CC2)c1
InChIInChI=1S/C22H31N5O3/c1-15(2)27-20(8-11-23-27)25-21(28)16(3)26-12-9-18(10-13-26)24-22(29)17-6-5-7-19(14-17)30-4/h5-8,11,14-16,18H,9-10,12-13H2,1-4H3,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyMPLNQWQUYSDHQU-INIZCTEOSA-N
MW413.52 g/mol
LogP2.69
Rot. Bonds7

About 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide

3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide (PubChem CID 51943124) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide
PubChem CID51943124
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide
SMILESCOc1cccc(C(=O)NC2CCN([C@@H](C)C(=O)Nc3ccnn3C(C)C)CC2)c1
InChIInChI=1S/C22H31N5O3/c1-15(2)27-20(8-11-23-27)25-21(28)16(3)26-12-9-18(10-13-26)24-22(29)17-6-5-7-19(14-17)30-4/h5-8,11,14-16,18H,9-10,12-13H2,1-4H3,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyMPLNQWQUYSDHQU-INIZCTEOSA-N
XLogP2.69
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-[1-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]piperidin-4-yl]benzamide
CID 51943118
3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 71784695
N-cyclopropyl-3-methoxybenzamide
CID 900156
2-(azepan-1-yl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 42913354
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-methoxybenzamide
CID 110819864
4-[(3-methoxybenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 43814029
3-methoxy-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]benzamide
CID 47029925
3-methoxy-N-[2-(2-methylpropyl)pyrazol-3-yl]benzamide
CID 35439410
N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-methoxybenzamide
CID 38022754
3-methoxy-N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]benzamide
CID 75494317
3-hydroxy-N-[1-(3-methoxybenzoyl)piperidin-4-yl]benzamide
CID 108558264
3-methoxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108550302

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide?
The IUPAC name of 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide (CID 51943124) is 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide is COc1cccc(C(=O)NC2CCN([C@@H](C)C(=O)Nc3ccnn3C(C)C)CC2)c1.
What is the InChIKey of 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide?
The InChIKey is MPLNQWQUYSDHQU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15(2)27-20(8-11-23-27)25-21(28)16(3)26-12-9-18(10-13-26)24-22(29)17-6-5-7-19(14-17)30-4/h5-8,11,14-16,18H,9-10,12-13H2,1-4H3,(H,24,29)(H,25,28)/t16-/m0/s1.
What are the key properties of 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide?
3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide has a molecular weight of 413.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 51943124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).