N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide

C16H13Cl2N5O3 — CID 91553496

IUPACN-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide
SMILESCc1c(O)c2c(ncn2CC(=O)Nc2nc3cc(Cl)c(Cl)cc3o2)n1C
InChIInChI=1S/C16H13Cl2N5O3/c1-7-14(25)13-15(22(7)2)19-6-23(13)5-12(24)21-16-20-10-3-8(17)9(18)4-11(10)26-16/h3-4,6,25H,5H2,1-2H3,(H,20,21,24)
InChIKeyMTXSQOSHDWCDRZ-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.48
Rot. Bonds3

About N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide

N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide (PubChem CID 91553496) has the molecular formula C16H13Cl2N5O3 and a molecular weight of 394.22 g/mol. Its IUPAC name is N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide
PubChem CID91553496
Molecular FormulaC16H13Cl2N5O3
Molecular Weight394.22 g/mol
Exact Mass393.04
IUPAC NameN-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide
SMILESCc1c(O)c2c(ncn2CC(=O)Nc2nc3cc(Cl)c(Cl)cc3o2)n1C
InChIInChI=1S/C16H13Cl2N5O3/c1-7-14(25)13-15(22(7)2)19-6-23(13)5-12(24)21-16-20-10-3-8(17)9(18)4-11(10)26-16/h3-4,6,25H,5H2,1-2H3,(H,20,21,24)
InChIKeyMTXSQOSHDWCDRZ-UHFFFAOYSA-N
XLogP3.48
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide?
The IUPAC name of N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide (CID 91553496) is N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide.
What is the SMILES notation for N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide?
The canonical SMILES for N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide is Cc1c(O)c2c(ncn2CC(=O)Nc2nc3cc(Cl)c(Cl)cc3o2)n1C.
What is the InChIKey of N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide?
The InChIKey is MTXSQOSHDWCDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3/c1-7-14(25)13-15(22(7)2)19-6-23(13)5-12(24)21-16-20-10-3-8(17)9(18)4-11(10)26-16/h3-4,6,25H,5H2,1-2H3,(H,20,21,24).
What are the key properties of N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide?
N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide has a molecular weight of 394.22 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dichloro-1,3-benzoxazol-2-yl)-2-(6-hydroxy-4,5-dimethylpyrrolo[2,3-d]imidazol-1-yl)acetamide is sourced from PubChem (CID 91553496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).