1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane

C52H51Cl2N9O6 — CID 158265559

About 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane

1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane (PubChem CID 158265559) has the molecular formula C52H51Cl2N9O6 and a molecular weight of 968.94 g/mol. Its IUPAC name is 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane.

Molecular Properties

• Compound Name: 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane
• PubChem CID: 158265559
• Molecular Formula: C52H51Cl2N9O6
• Molecular Weight: 968.94 g/mol
• Exact Mass: 967.33
• IUPAC Name: 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane
• SMILES: C.CC(C)Oc1ccc(-c2nn(Cc3ccc(-c4nc5ccccc5[nH]4)cc3)c(=O)o2)cc1Cl.CNC(=O)N(Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
• InChI: InChI=1S/C26H26ClN5O3.C25H21ClN4O3.CH4/c1-16(2)35-23-13-12-19(14-20(23)27)25(33)31-32(26(34)28-3)15-17-8-10-18(11-9-17)24-29-21-6-4-5-7-22(21)30-24;1-15(2)32-22-12-11-18(13-19(22)26)24-29-30(25(31)33-24)14-16-7-9-17(10-8-16)23-27-20-5-3-4-6-21(20)28-23;/h4-14,16H,15H2,1-3H3,(H,28,34)(H,29,30)(H,31,33);3-13,15H,14H2,1-2H3,(H,27,28);1H4
• InChIKey: GIJYAYIEHKAWLN-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 185.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.94
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane?

The IUPAC name of 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane (CID 158265559) is 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane.

What is the SMILES notation for 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane?

The canonical SMILES for 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane is C.CC(C)Oc1ccc(-c2nn(Cc3ccc(-c4nc5ccccc5[nH]4)cc3)c(=O)o2)cc1Cl.CNC(=O)N(Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.

What is the InChIKey of 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane?

The InChIKey is GIJYAYIEHKAWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3.C25H21ClN4O3.CH4/c1-16(2)35-23-13-12-19(14-20(23)27)25(33)31-32(26(34)28-3)15-17-8-10-18(11-9-17)24-29-21-6-4-5-7-22(21)30-24;1-15(2)32-22-12-11-18(13-19(22)26)24-29-30(25(31)33-24)14-16-7-9-17(10-8-16)23-27-20-5-3-4-6-21(20)28-23;/h4-14,16H,15H2,1-3H3,(H,28,34)(H,29,30)(H,31,33);3-13,15H,14H2,1-2H3,(H,27,28);1H4.

What are the key properties of 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane?

1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane has a molecular weight of 968.94 g/mol, XLogP of 11.33, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane is sourced from PubChem (CID 158265559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).