N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

C26H36N6O2 — CID 142620519

IUPACN-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(c1nc2ccc(CN3CCNCC3)cc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C26H36N6O2/c1-18-21(17-34-31-18)26(33)30-24(20-7-5-3-2-4-6-8-20)25-28-22-10-9-19(15-23(22)29-25)16-32-13-11-27-12-14-32/h9-10,15,17,20,24,27H,2-8,11-14,16H2,1H3,(H,28,29)(H,30,33)
InChIKeyDDCKNNLXTDJOGC-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.10
Rot. Bonds6

About N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 142620519) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID142620519
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC NameN-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(c1nc2ccc(CN3CCNCC3)cc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C26H36N6O2/c1-18-21(17-34-31-18)26(33)30-24(20-7-5-3-2-4-6-8-20)25-28-22-10-9-19(15-23(22)29-25)16-32-13-11-27-12-14-32/h9-10,15,17,20,24,27H,2-8,11-14,16H2,1H3,(H,28,29)(H,30,33)
InChIKeyDDCKNNLXTDJOGC-UHFFFAOYSA-N
XLogP4.10
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 155315238
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
6-(piperazin-1-ylmethyl)-2-piperidin-3-yl-1H-benzimidazole
CID 83949259
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-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 158053718
N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide
CID 172509285
methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 142620698
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

Frequently Asked Questions

What is the IUPAC name of N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 142620519) is N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)NC(c1nc2ccc(CN3CCNCC3)cc2[nH]1)C1CCCCCCC1.
What is the InChIKey of N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is DDCKNNLXTDJOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-18-21(17-34-31-18)26(33)30-24(20-7-5-3-2-4-6-8-20)25-28-22-10-9-19(15-23(22)29-25)16-32-13-11-27-12-14-32/h9-10,15,17,20,24,27H,2-8,11-14,16H2,1H3,(H,28,29)(H,30,33).
What are the key properties of N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 142620519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).