N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide

C26H27N5O3 — CID 20740105

IUPACN-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3nc4ccc(C(=O)NC5CCCCCC5)cc4[nH]3)cc2)no1
InChIInChI=1S/C26H27N5O3/c1-16-14-23(31-34-16)26(33)28-20-11-8-17(9-12-20)24-29-21-13-10-18(15-22(21)30-24)25(32)27-19-6-4-2-3-5-7-19/h8-15,19H,2-7H2,1H3,(H,27,32)(H,28,33)(H,29,30)
InChIKeyVKJBJPHGEPUJKQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.23
Rot. Bonds5

About N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 20740105) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID20740105
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3nc4ccc(C(=O)NC5CCCCCC5)cc4[nH]3)cc2)no1
InChIInChI=1S/C26H27N5O3/c1-16-14-23(31-34-16)26(33)28-20-11-8-17(9-12-20)24-29-21-13-10-18(15-22(21)30-24)25(32)27-19-6-4-2-3-5-7-19/h8-15,19H,2-7H2,1H3,(H,27,32)(H,28,33)(H,29,30)
InChIKeyVKJBJPHGEPUJKQ-UHFFFAOYSA-N
XLogP5.23
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 20740105) is N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3nc4ccc(C(=O)NC5CCCCCC5)cc4[nH]3)cc2)no1.
What is the InChIKey of N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is VKJBJPHGEPUJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16-14-23(31-34-16)26(33)28-20-11-8-17(9-12-20)24-29-21-13-10-18(15-22(21)30-24)25(32)27-19-6-4-2-3-5-7-19/h8-15,19H,2-7H2,1H3,(H,27,32)(H,28,33)(H,29,30).
What are the key properties of N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(cycloheptylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20740105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).