[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

C22H29N5O4 — CID 8888135

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H29N5O4/c1-14-19(15(2)26(4)25-14)24-20(28)16(3)31-21(29)17-10-12-27(13-11-17)22(30)23-18-8-6-5-7-9-18/h5-9,16-17H,10-13H2,1-4H3,(H,23,30)(H,24,28)/t16-/m0/s1
InChIKeyHVUMSBOLOLAUTJ-INIZCTEOSA-N
MW427.51 g/mol
LogP2.85
Rot. Bonds5

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 8888135) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID8888135
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H29N5O4/c1-14-19(15(2)26(4)25-14)24-20(28)16(3)31-21(29)17-10-12-27(13-11-17)22(30)23-18-8-6-5-7-9-18/h5-9,16-17H,10-13H2,1-4H3,(H,23,30)(H,24,28)/t16-/m0/s1
InChIKeyHVUMSBOLOLAUTJ-INIZCTEOSA-N
XLogP2.85
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate with MolForge

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] cyclopentanecarboxylate
CID 8649353
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42902325
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836630
[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 30016751
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 41296971
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 30803642
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55568055
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836618

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 8888135) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is HVUMSBOLOLAUTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-14-19(15(2)26(4)25-14)24-20(28)16(3)31-21(29)17-10-12-27(13-11-17)22(30)23-18-8-6-5-7-9-18/h5-9,16-17H,10-13H2,1-4H3,(H,23,30)(H,24,28)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 8888135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).