N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide

C26H28N4O2 — CID 40893529

IUPACN-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1c(-c2nc3ccccc3[nH]2)c(C)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H28N4O2/c1-16-9-4-5-11-20(16)26(31)29-25-23(24-27-21-12-6-7-13-22(21)28-24)17(2)18(3)30(25)15-19-10-8-14-32-19/h4-7,9,11-13,19H,8,10,14-15H2,1-3H3,(H,27,28)(H,29,31)/t19-/m0/s1
InChIKeyVIRVWGRWVAGDNA-IBGZPJMESA-N
MW428.54 g/mol
LogP5.39
Rot. Bonds5

About N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide

N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide (PubChem CID 40893529) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide
PubChem CID40893529
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1c(-c2nc3ccccc3[nH]2)c(C)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H28N4O2/c1-16-9-4-5-11-20(16)26(31)29-25-23(24-27-21-12-6-7-13-22(21)28-24)17(2)18(3)30(25)15-19-10-8-14-32-19/h4-7,9,11-13,19H,8,10,14-15H2,1-3H3,(H,27,28)(H,29,31)/t19-/m0/s1
InChIKeyVIRVWGRWVAGDNA-IBGZPJMESA-N
XLogP5.39
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanamide
CID 16957982
N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]cyclohexanecarboxamide
CID 7693280
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 102564334
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112
7-methyl-N-(2-methylphenyl)-2,4-dioxo-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498745
N-[5,6-dimethyl-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide
CID 154736919
1-[4-(1H-benzimidazol-2-yl)phenyl]-3-[4-[(2R)-oxolan-2-yl]butyl]urea
CID 97438221
N-(1H-benzimidazol-2-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41081307
2-methyl-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 9295083
N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 21008776
2-[2-(1H-benzimidazol-2-yl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 168554617
1-(4-methylphenyl)-3-[2-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-yl]urea
CID 41410355

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide (CID 40893529) is N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1c(-c2nc3ccccc3[nH]2)c(C)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide?
The InChIKey is VIRVWGRWVAGDNA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N4O2/c1-16-9-4-5-11-20(16)26(31)29-25-23(24-27-21-12-6-7-13-22(21)28-24)17(2)18(3)30(25)15-19-10-8-14-32-19/h4-7,9,11-13,19H,8,10,14-15H2,1-3H3,(H,27,28)(H,29,31)/t19-/m0/s1.
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide?
N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 428.54 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 40893529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).