2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

C15H14ClN3O2 — CID 100788170

IUPAC2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCN(Cc1cccn1C)C(=O)c1ccc2oc(Cl)nc2c1
InChIInChI=1S/C15H14ClN3O2/c1-18-7-3-4-11(18)9-19(2)14(20)10-5-6-13-12(8-10)17-15(16)21-13/h3-8H,9H2,1-2H3
InChIKeyVYTGEKIJZKHGOA-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.09
Rot. Bonds3

About 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 100788170) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
PubChem CID100788170
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCN(Cc1cccn1C)C(=O)c1ccc2oc(Cl)nc2c1
InChIInChI=1S/C15H14ClN3O2/c1-18-7-3-4-11(18)9-19(2)14(20)10-5-6-13-12(8-10)17-15(16)21-13/h3-8H,9H2,1-2H3
InChIKeyVYTGEKIJZKHGOA-UHFFFAOYSA-N
XLogP3.09
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide (CID 100788170) is 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide is CN(Cc1cccn1C)C(=O)c1ccc2oc(Cl)nc2c1.
What is the InChIKey of 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is VYTGEKIJZKHGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-18-7-3-4-11(18)9-19(2)14(20)10-5-6-13-12(8-10)17-15(16)21-13/h3-8H,9H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 100788170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).