N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide

C29H34N4O3 — CID 10163227

IUPACN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)COC4CC(C)CCC4C(C)C)c3)oc2c1
InChIInChI=1S/C29H34N4O3/c1-17(2)22-10-8-18(3)12-25(22)35-16-27(34)31-21-7-5-6-20(14-21)28-23(15-30-33-28)29-32-24-11-9-19(4)13-26(24)36-29/h5-7,9,11,13-15,17-18,22,25H,8,10,12,16H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyCBCKQJDBNZQCGC-UHFFFAOYSA-N
MW486.62 g/mol
LogP6.61
Rot. Bonds7

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

N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide (PubChem CID 10163227) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide.

Molecular Properties

Compound NameN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
PubChem CID10163227
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC NameN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)COC4CC(C)CCC4C(C)C)c3)oc2c1
InChIInChI=1S/C29H34N4O3/c1-17(2)22-10-8-18(3)12-25(22)35-16-27(34)31-21-7-5-6-20(14-21)28-23(15-30-33-28)29-32-24-11-9-19(4)13-26(24)36-29/h5-7,9,11,13-15,17-18,22,25H,8,10,12,16H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyCBCKQJDBNZQCGC-UHFFFAOYSA-N
XLogP6.61
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 14971852
CID 14971852
CID 44563152
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CID 44563185
CID 44563185
CID 162642894
CID 162642894
CID 24792951
CID 24792951
CID 42392144
CID 42392144
CID 3493364
CID 3493364
CID 70908537
CID 70908537
CID 70908815
CID 70908815
CID 175684562
CID 175684562
CID 175684563
CID 175684563
CID 16727575
CID 16727575

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide?
The IUPAC name of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide (CID 10163227) is N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide.
What is the SMILES notation for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide?
The canonical SMILES for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide is Cc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)COC4CC(C)CCC4C(C)C)c3)oc2c1.
What is the InChIKey of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide?
The InChIKey is CBCKQJDBNZQCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-17(2)22-10-8-18(3)12-25(22)35-16-27(34)31-21-7-5-6-20(14-21)28-23(15-30-33-28)29-32-24-11-9-19(4)13-26(24)36-29/h5-7,9,11,13-15,17-18,22,25H,8,10,12,16H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide?
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide has a molecular weight of 486.62 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide is sourced from PubChem (CID 10163227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).