tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

C27H31N5O4 — CID 167652744

IUPACtert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H31N5O4/c1-17(33)22-23(18-11-13-19(14-12-18)25(34)29-21-10-5-7-15-28-21)31-24(30-22)20-9-6-8-16-32(20)26(35)36-27(2,3)4/h5,7,10-15,20H,6,8-9,16H2,1-4H3,(H,30,31)(H,28,29,34)/t20-/m0/s1
InChIKeyFQXOQJNBKWYSJX-FQEVSTJZSA-N
MW489.58 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 167652744) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID167652744
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Nametert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H31N5O4/c1-17(33)22-23(18-11-13-19(14-12-18)25(34)29-21-10-5-7-15-28-21)31-24(30-22)20-9-6-8-16-32(20)26(35)36-27(2,3)4/h5,7,10-15,20H,6,8-9,16H2,1-4H3,(H,30,31)(H,28,29,34)/t20-/m0/s1
InChIKeyFQXOQJNBKWYSJX-FQEVSTJZSA-N
XLogP5.39
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167628852
tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 155307520
tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167654514
tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate
CID 155673934
ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307138
ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate
CID 155307440
3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 167631879
lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide
CID 167707015
(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175076116
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
2-[4-[4-[(4-chloro-2-pyridinyl)carbamoyl]phenyl]-5-ethoxycarbonyl-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175437737
3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
CID 175078408

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 167652744) is tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2ccccn2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FQXOQJNBKWYSJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-17(33)22-23(18-11-13-19(14-12-18)25(34)29-21-10-5-7-15-28-21)31-24(30-22)20-9-6-8-16-32(20)26(35)36-27(2,3)4/h5,7,10-15,20H,6,8-9,16H2,1-4H3,(H,30,31)(H,28,29,34)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167652744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).