N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide

C25H28N4O4 — CID 70120560

IUPACN-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide
SMILESCCCCN(C(=O)c1nc2ccccc2o1)C(=O)C1(NC(=O)c2ccncc2)CCCCC1
InChIInChI=1S/C25H28N4O4/c1-2-3-17-29(23(31)22-27-19-9-5-6-10-20(19)33-22)24(32)25(13-7-4-8-14-25)28-21(30)18-11-15-26-16-12-18/h5-6,9-12,15-16H,2-4,7-8,13-14,17H2,1H3,(H,28,30)
InChIKeyZIWCMMUNZYXRGS-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.12
Rot. Bonds7

About N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide

N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide (PubChem CID 70120560) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide
PubChem CID70120560
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide
SMILESCCCCN(C(=O)c1nc2ccccc2o1)C(=O)C1(NC(=O)c2ccncc2)CCCCC1
InChIInChI=1S/C25H28N4O4/c1-2-3-17-29(23(31)22-27-19-9-5-6-10-20(19)33-22)24(32)25(13-7-4-8-14-25)28-21(30)18-11-15-26-16-12-18/h5-6,9-12,15-16H,2-4,7-8,13-14,17H2,1H3,(H,28,30)
InChIKeyZIWCMMUNZYXRGS-UHFFFAOYSA-N
XLogP4.12
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide (CID 70120560) is N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide is CCCCN(C(=O)c1nc2ccccc2o1)C(=O)C1(NC(=O)c2ccncc2)CCCCC1.
What is the InChIKey of N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is ZIWCMMUNZYXRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-2-3-17-29(23(31)22-27-19-9-5-6-10-20(19)33-22)24(32)25(13-7-4-8-14-25)28-21(30)18-11-15-26-16-12-18/h5-6,9-12,15-16H,2-4,7-8,13-14,17H2,1H3,(H,28,30).
What are the key properties of N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide?
N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 70120560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).