4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide

C26H25ClN4O3 — CID 46234311

IUPAC4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3CCN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3)ccc2o1
InChIInChI=1S/C26H25ClN4O3/c1-18-28-24-16-21(7-10-25(24)33-18)29-26(32)31-13-11-30(12-14-31)17-19-3-2-4-23(15-19)34-22-8-5-20(27)6-9-22/h2-10,15-16H,11-14,17H2,1H3,(H,29,32)
InChIKeyVPNSYRRMZWTPDF-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.93
Rot. Bonds5

About 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide (PubChem CID 46234311) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide
PubChem CID46234311
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3CCN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3)ccc2o1
InChIInChI=1S/C26H25ClN4O3/c1-18-28-24-16-21(7-10-25(24)33-18)29-26(32)31-13-11-30(12-14-31)17-19-3-2-4-23(15-19)34-22-8-5-20(27)6-9-22/h2-10,15-16H,11-14,17H2,1H3,(H,29,32)
InChIKeyVPNSYRRMZWTPDF-UHFFFAOYSA-N
XLogP5.93
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide (CID 46234311) is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide is Cc1nc2cc(NC(=O)N3CCN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3)ccc2o1.
What is the InChIKey of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide?
The InChIKey is VPNSYRRMZWTPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-18-28-24-16-21(7-10-25(24)33-18)29-26(32)31-13-11-30(12-14-31)17-19-3-2-4-23(15-19)34-22-8-5-20(27)6-9-22/h2-10,15-16H,11-14,17H2,1H3,(H,29,32).
What are the key properties of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide?
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide has a molecular weight of 476.96 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 46234311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).