N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide

C25H18N4O3S — CID 25467722

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H18N4O3S/c30-23(15-29-21-9-3-5-16-6-4-10-22(24(16)21)33(29,31)32)26-18-13-11-17(12-14-18)25-27-19-7-1-2-8-20(19)28-25/h1-14H,15H2,(H,26,30)(H,27,28)
InChIKeyPISDDQGBZTYNJS-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.53
Rot. Bonds4

About N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide (PubChem CID 25467722) has the molecular formula C25H18N4O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
PubChem CID25467722
Molecular FormulaC25H18N4O3S
Molecular Weight454.51 g/mol
Exact Mass454.11
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H18N4O3S/c30-23(15-29-21-9-3-5-16-6-4-10-22(24(16)21)33(29,31)32)26-18-13-11-17(12-14-18)25-27-19-7-1-2-8-20(19)28-25/h1-14H,15H2,(H,26,30)(H,27,28)
InChIKeyPISDDQGBZTYNJS-UHFFFAOYSA-N
XLogP4.53
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide (CID 25467722) is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The InChIKey is PISDDQGBZTYNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3S/c30-23(15-29-21-9-3-5-16-6-4-10-22(24(16)21)33(29,31)32)26-18-13-11-17(12-14-18)25-27-19-7-1-2-8-20(19)28-25/h1-14H,15H2,(H,26,30)(H,27,28).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide has a molecular weight of 454.51 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide is sourced from PubChem (CID 25467722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).