1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol

C25H25N5O3 — CID 123141783

About 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol

1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol (PubChem CID 123141783) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol.

Molecular Properties

• Compound Name: 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol
• PubChem CID: 123141783
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol
• SMILES: C=NC=CC=C(C)C(O)(c1ncco1)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12
• InChI: InChI=1S/C25H25N5O3/c1-14(6-5-9-26-4)25(31,24-27-10-11-32-24)19-12-18(21-15(2)30-33-16(21)3)13-20-22(19)29-23(28-20)17-7-8-17/h5-6,9-13,17,31H,4,7-8H2,1-3H3,(H,28,29)
• InChIKey: FTCIOHLTOFIRJL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol?

The IUPAC name of 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol (CID 123141783) is 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol.

What is the SMILES notation for 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol?

The canonical SMILES for 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol is C=NC=CC=C(C)C(O)(c1ncco1)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.

What is the InChIKey of 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol?

The InChIKey is FTCIOHLTOFIRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-14(6-5-9-26-4)25(31,24-27-10-11-32-24)19-12-18(21-15(2)30-33-16(21)3)13-20-22(19)29-23(28-20)17-7-8-17/h5-6,9-13,17,31H,4,7-8H2,1-3H3,(H,28,29).

What are the key properties of 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol?

1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol has a molecular weight of 443.51 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol is sourced from PubChem (CID 123141783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).