2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide

C31H36N4O2 — CID 10141566

IUPAC2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)C(C4CCCCC4)C4CCCCC4)c3)oc2c1
InChIInChI=1S/C31H36N4O2/c1-20-15-16-26-27(17-20)37-31(34-26)25-19-32-35-29(25)23-13-8-14-24(18-23)33-30(36)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h8,13-19,21-22,28H,2-7,9-12H2,1H3,(H,32,35)(H,33,36)
InChIKeyMSKUINRLYGPVSC-UHFFFAOYSA-N
MW496.66 g/mol
LogP7.91
Rot. Bonds6

About 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide

2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide (PubChem CID 10141566) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide
PubChem CID10141566
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)C(C4CCCCC4)C4CCCCC4)c3)oc2c1
InChIInChI=1S/C31H36N4O2/c1-20-15-16-26-27(17-20)37-31(34-26)25-19-32-35-29(25)23-13-8-14-24(18-23)33-30(36)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h8,13-19,21-22,28H,2-7,9-12H2,1H3,(H,32,35)(H,33,36)
InChIKeyMSKUINRLYGPVSC-UHFFFAOYSA-N
XLogP7.91
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)benzo[d]oxazole
CID 44563152
2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)benzo[d]oxazole
CID 44563185
2-(1H-Pyrazol-4-yl)-benzoxazole
CID 904187
N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24791739
2-(2-fluorobenzyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24794129
3-[6-(4-Methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 60142431
(4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one
CID 54591103
(4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 54591872
3-(2-phenyl-1,3-benzoxazol-6-yl)-4-propan-2-yl-4,5-dihydro-1H-pyridazin-6-one
CID 54591954
(4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 67462498
(4R,5R)-4-ethyl-5-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 67464507
(4R,5R)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one
CID 67464536

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide?
The IUPAC name of 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide (CID 10141566) is 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide.
What is the SMILES notation for 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide?
The canonical SMILES for 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide is Cc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)C(C4CCCCC4)C4CCCCC4)c3)oc2c1.
What is the InChIKey of 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide?
The InChIKey is MSKUINRLYGPVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-20-15-16-26-27(17-20)37-31(34-26)25-19-32-35-29(25)23-13-8-14-24(18-23)33-30(36)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h8,13-19,21-22,28H,2-7,9-12H2,1H3,(H,32,35)(H,33,36).
What are the key properties of 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide?
2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide has a molecular weight of 496.66 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyclohexyl-N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 10141566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).