N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide

C28H38N6O3 — CID 155315238

IUPACN-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)N1CCN(Cc2ccc3nc(C(NC(=O)c4conc4C)C4CCCCCCC4)[nH]c3c2)CC1
InChIInChI=1S/C28H38N6O3/c1-19-23(18-37-32-19)28(36)31-26(22-8-6-4-3-5-7-9-22)27-29-24-11-10-21(16-25(24)30-27)17-33-12-14-34(15-13-33)20(2)35/h10-11,16,18,22,26H,3-9,12-15,17H2,1-2H3,(H,29,30)(H,31,36)
InChIKeyYVHGSKXOLOVNKZ-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.36
Rot. Bonds6

About N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 155315238) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID155315238
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC NameN-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)N1CCN(Cc2ccc3nc(C(NC(=O)c4conc4C)C4CCCCCCC4)[nH]c3c2)CC1
InChIInChI=1S/C28H38N6O3/c1-19-23(18-37-32-19)28(36)31-26(22-8-6-4-3-5-7-9-22)27-29-24-11-10-21(16-25(24)30-27)17-33-12-14-34(15-13-33)20(2)35/h10-11,16,18,22,26H,3-9,12-15,17H2,1-2H3,(H,29,30)(H,31,36)
InChIKeyYVHGSKXOLOVNKZ-UHFFFAOYSA-N
XLogP4.36
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620519
N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620817
N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620847
N-[cyclopentyl-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 149228609
2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 137363195
N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620961
1-(4-acetylpiperazin-1-yl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanone
CID 110772829
3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
CID 155315273
3-[4-fluoro-2-[(S)-(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
CID 155315272
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 156904253
(4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
CID 110853051
N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide
CID 158452259

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 155315238) is N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide is CC(=O)N1CCN(Cc2ccc3nc(C(NC(=O)c4conc4C)C4CCCCCCC4)[nH]c3c2)CC1.
What is the InChIKey of N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is YVHGSKXOLOVNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-19-23(18-37-32-19)28(36)31-26(22-8-6-4-3-5-7-9-22)27-29-24-11-10-21(16-25(24)30-27)17-33-12-14-34(15-13-33)20(2)35/h10-11,16,18,22,26H,3-9,12-15,17H2,1-2H3,(H,29,30)(H,31,36).
What are the key properties of N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 155315238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).