N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide

C27H24ClN5O2 — CID 70309748

IUPACN-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(c1ccc2oc(NCc3cccc(Cl)c3)nc2c1)N(CCn1cccn1)Cc1ccccc1
InChIInChI=1S/C27H24ClN5O2/c28-23-9-4-8-21(16-23)18-29-27-31-24-17-22(10-11-25(24)35-27)26(34)32(14-15-33-13-5-12-30-33)19-20-6-2-1-3-7-20/h1-13,16-17H,14-15,18-19H2,(H,29,31)
InChIKeyPTGUJXREOAEBBD-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.63
Rot. Bonds9

About N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide

N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 70309748) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide
PubChem CID70309748
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC NameN-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(c1ccc2oc(NCc3cccc(Cl)c3)nc2c1)N(CCn1cccn1)Cc1ccccc1
InChIInChI=1S/C27H24ClN5O2/c28-23-9-4-8-21(16-23)18-29-27-31-24-17-22(10-11-25(24)35-27)26(34)32(14-15-33-13-5-12-30-33)19-20-6-2-1-3-7-20/h1-13,16-17H,14-15,18-19H2,(H,29,31)
InChIKeyPTGUJXREOAEBBD-UHFFFAOYSA-N
XLogP5.63
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide (CID 70309748) is N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide is O=C(c1ccc2oc(NCc3cccc(Cl)c3)nc2c1)N(CCn1cccn1)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is PTGUJXREOAEBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c28-23-9-4-8-21(16-23)18-29-27-31-24-17-22(10-11-25(24)35-27)26(34)32(14-15-33-13-5-12-30-33)19-20-6-2-1-3-7-20/h1-13,16-17H,14-15,18-19H2,(H,29,31).
What are the key properties of N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide?
N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 485.98 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 70309748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).