1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide

C23H28N4O2 — CID 67034114

IUPAC1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
SMILESCc1cc2nc(N3CCC(C(=O)NC4CCOC4)CC3)n(C3=CC=C3)c2cc1C
InChIInChI=1S/C23H28N4O2/c1-15-12-20-21(13-16(15)2)27(19-4-3-5-19)23(25-20)26-9-6-17(7-10-26)22(28)24-18-8-11-29-14-18/h3-5,12-13,17-18H,6-11,14H2,1-2H3,(H,24,28)
InChIKeyDSSGKZIDAHIJLV-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.19
Rot. Bonds4

About 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide

1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide (PubChem CID 67034114) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
PubChem CID67034114
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
SMILESCc1cc2nc(N3CCC(C(=O)NC4CCOC4)CC3)n(C3=CC=C3)c2cc1C
InChIInChI=1S/C23H28N4O2/c1-15-12-20-21(13-16(15)2)27(19-4-3-5-19)23(25-20)26-9-6-17(7-10-26)22(28)24-18-8-11-29-14-18/h3-5,12-13,17-18H,6-11,14H2,1-2H3,(H,24,28)
InChIKeyDSSGKZIDAHIJLV-UHFFFAOYSA-N
XLogP3.19
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
CID 67036215
1-[1-(3,5-diethylphenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
CID 67034050
1-[1-(4-fluoro-3-methylphenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 50997736
1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
CID 67033945
1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 77493598
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
CID 67036247
1-[5,6-dichloro-1-(4-methylphenyl)benzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 67034157
1-[5,6-dichloro-1-(4-fluorophenyl)benzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 67034838
1-[5,6-dichloro-1-(4-methyl-2-pyridinyl)benzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 67034256
1-[5,6-dichloro-1-(6-methoxy-2-pyridinyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
CID 67034853
1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
CID 67033743
N-cyclopentyl-1-[5,6-dimethyl-1-(3-methylphenyl)benzimidazol-2-yl]piperidine-4-carboxamide
CID 50997190

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide (CID 67034114) is 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide is Cc1cc2nc(N3CCC(C(=O)NC4CCOC4)CC3)n(C3=CC=C3)c2cc1C.
What is the InChIKey of 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide?
The InChIKey is DSSGKZIDAHIJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15-12-20-21(13-16(15)2)27(19-4-3-5-19)23(25-20)26-9-6-17(7-10-26)22(28)24-18-8-11-29-14-18/h3-5,12-13,17-18H,6-11,14H2,1-2H3,(H,24,28).
What are the key properties of 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide?
1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclobutadienyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 67034114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).