[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid

C25H24N4O4 — CID 68585250

IUPAC[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid
SMILESCc1c(-c2ccccc2)c(C2=CC(N(C)C(=O)O)CC2)c2oc(C(=O)N(C)C)nc2c1C#N
InChIInChI=1S/C25H24N4O4/c1-14-18(13-26)21-22(33-23(27-21)24(30)28(2)3)20(19(14)15-8-6-5-7-9-15)16-10-11-17(12-16)29(4)25(31)32/h5-9,12,17H,10-11H2,1-4H3,(H,31,32)
InChIKeyVKGYDLQUJZBRPG-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.53
Rot. Bonds4

About [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid

[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid (PubChem CID 68585250) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid
PubChem CID68585250
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid
SMILESCc1c(-c2ccccc2)c(C2=CC(N(C)C(=O)O)CC2)c2oc(C(=O)N(C)C)nc2c1C#N
InChIInChI=1S/C25H24N4O4/c1-14-18(13-26)21-22(33-23(27-21)24(30)28(2)3)20(19(14)15-8-6-5-7-9-15)16-10-11-17(12-16)29(4)25(31)32/h5-9,12,17H,10-11H2,1-4H3,(H,31,32)
InChIKeyVKGYDLQUJZBRPG-UHFFFAOYSA-N
XLogP4.53
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid?
The IUPAC name of [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid (CID 68585250) is [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid.
What is the SMILES notation for [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid?
The canonical SMILES for [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid is Cc1c(-c2ccccc2)c(C2=CC(N(C)C(=O)O)CC2)c2oc(C(=O)N(C)C)nc2c1C#N.
What is the InChIKey of [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid?
The InChIKey is VKGYDLQUJZBRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-14-18(13-26)21-22(33-23(27-21)24(30)28(2)3)20(19(14)15-8-6-5-7-9-15)16-10-11-17(12-16)29(4)25(31)32/h5-9,12,17H,10-11H2,1-4H3,(H,31,32).
What are the key properties of [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid?
[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid has a molecular weight of 444.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid is sourced from PubChem (CID 68585250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).