[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate

C21H29N5O4 — CID 154616495

IUPAC[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate
SMILESCc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCCC[C@@H]4C)C3)[nH]n2)on1
InChIInChI=1S/C21H29N5O4/c1-13-9-17(30-25-13)11-20(27)22-19-12-18(23-24-19)15-6-7-16(10-15)29-21(28)26-8-4-3-5-14(26)2/h9,12,14-16H,3-8,10-11H2,1-2H3,(H2,22,23,24,27)/t14-,15-,16+/m0/s1
InChIKeyLTOKUIIPGMMVNX-HRCADAONSA-N
MW415.49 g/mol
LogP3.53
Rot. Bonds5

About [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate

[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate (PubChem CID 154616495) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate
PubChem CID154616495
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate
SMILESCc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCCC[C@@H]4C)C3)[nH]n2)on1
InChIInChI=1S/C21H29N5O4/c1-13-9-17(30-25-13)11-20(27)22-19-12-18(23-24-19)15-6-7-16(10-15)29-21(28)26-8-4-3-5-14(26)2/h9,12,14-16H,3-8,10-11H2,1-2H3,(H2,22,23,24,27)/t14-,15-,16+/m0/s1
InChIKeyLTOKUIIPGMMVNX-HRCADAONSA-N
XLogP3.53
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate (CID 154616495) is [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate is Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCCC[C@@H]4C)C3)[nH]n2)on1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate?
The InChIKey is LTOKUIIPGMMVNX-HRCADAONSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-13-9-17(30-25-13)11-20(27)22-19-12-18(23-24-19)15-6-7-16(10-15)29-21(28)26-8-4-3-5-14(26)2/h9,12,14-16H,3-8,10-11H2,1-2H3,(H2,22,23,24,27)/t14-,15-,16+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 154616495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).