2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

C22H21ClN4O2 — CID 24793958

IUPAC2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCN(Cc1cnn(C)c1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C22H21ClN4O2/c1-3-27(14-16-12-24-26(2)13-16)22(28)17-7-8-19-20(11-17)29-21(25-19)10-15-5-4-6-18(23)9-15/h4-9,11-13H,3,10,14H2,1-2H3
InChIKeyMWHKRYMXJHLZAT-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.47
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24793958) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24793958
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCN(Cc1cnn(C)c1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C22H21ClN4O2/c1-3-27(14-16-12-24-26(2)13-16)22(28)17-7-8-19-20(11-17)29-21(25-19)10-15-5-4-6-18(23)9-15/h4-9,11-13H,3,10,14H2,1-2H3
InChIKeyMWHKRYMXJHLZAT-UHFFFAOYSA-N
XLogP4.47
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24793958) is 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide is CCN(Cc1cnn(C)c1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is MWHKRYMXJHLZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-3-27(14-16-12-24-26(2)13-16)22(28)17-7-8-19-20(11-17)29-21(25-19)10-15-5-4-6-18(23)9-15/h4-9,11-13H,3,10,14H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24793958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).