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

C20H21ClN4O2 — CID 20901486

IUPAC4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc2onc(CNC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIInChI=1S/C20H21ClN4O2/c1-14-5-6-19-17(11-14)18(23-27-19)13-22-20(26)25-9-7-24(8-10-25)16-4-2-3-15(21)12-16/h2-6,11-12H,7-10,13H2,1H3,(H,22,26)
InChIKeyFCKYIPXAOJHRNI-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.82
Rot. Bonds3

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

4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide (PubChem CID 20901486) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide
PubChem CID20901486
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc2onc(CNC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIInChI=1S/C20H21ClN4O2/c1-14-5-6-19-17(11-14)18(23-27-19)13-22-20(26)25-9-7-24(8-10-25)16-4-2-3-15(21)12-16/h2-6,11-12H,7-10,13H2,1H3,(H,22,26)
InChIKeyFCKYIPXAOJHRNI-UHFFFAOYSA-N
XLogP3.82
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide (CID 20901486) is 4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide is Cc1ccc2onc(CNC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide?
The InChIKey is FCKYIPXAOJHRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-14-5-6-19-17(11-14)18(23-27-19)13-22-20(26)25-9-7-24(8-10-25)16-4-2-3-15(21)12-16/h2-6,11-12H,7-10,13H2,1H3,(H,22,26).
What are the key properties of 4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide?
4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[(5-methyl-1,2-benzoxazol-3-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 20901486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).