[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone

C26H26N4O2S — CID 72695599

IUPAC[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESC=C1CN(C(=O)c2nc(C)sc2-c2ccc(C)cc2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1
InChIInChI=1S/C26H26N4O2S/c1-15-6-8-18(9-7-15)23-22(27-17(3)33-23)24(31)30-14-16(2)13-26(30,4)25-28-20-11-10-19(32-5)12-21(20)29-25/h6-12H,2,13-14H2,1,3-5H3,(H,28,29)
InChIKeyVVKIZOBJQUNVNK-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.63
Rot. Bonds4

About [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone

[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 72695599) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID72695599
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESC=C1CN(C(=O)c2nc(C)sc2-c2ccc(C)cc2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1
InChIInChI=1S/C26H26N4O2S/c1-15-6-8-18(9-7-15)23-22(27-17(3)33-23)24(31)30-14-16(2)13-26(30,4)25-28-20-11-10-19(32-5)12-21(20)29-25/h6-12H,2,13-14H2,1,3-5H3,(H,28,29)
InChIKeyVVKIZOBJQUNVNK-UHFFFAOYSA-N
XLogP5.63
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 72695599) is [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone is C=C1CN(C(=O)c2nc(C)sc2-c2ccc(C)cc2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1.
What is the InChIKey of [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is VVKIZOBJQUNVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-15-6-8-18(9-7-15)23-22(27-17(3)33-23)24(31)30-14-16(2)13-26(30,4)25-28-20-11-10-19(32-5)12-21(20)29-25/h6-12H,2,13-14H2,1,3-5H3,(H,28,29).
What are the key properties of [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?
[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 458.59 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72695599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).