N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide

C23H25ClN4O3 — CID 77273150

IUPACN-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
SMILESCc1ccc(Cl)cc1N1CCN(CC=CCNC(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C23H25ClN4O3/c1-16-4-6-18(24)15-20(16)28-12-10-27(11-13-28)9-3-2-8-25-22(29)17-5-7-19-21(14-17)31-23(30)26-19/h2-7,14-15H,8-13H2,1H3,(H,25,29)(H,26,30)
InChIKeyWPJOIAJAKXXQBD-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.19
Rot. Bonds6

About N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide

N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 77273150) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
PubChem CID77273150
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC NameN-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
SMILESCc1ccc(Cl)cc1N1CCN(CC=CCNC(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C23H25ClN4O3/c1-16-4-6-18(24)15-20(16)28-12-10-27(11-13-28)9-3-2-8-25-22(29)17-5-7-19-21(14-17)31-23(30)26-19/h2-7,14-15H,8-13H2,1H3,(H,25,29)(H,26,30)
InChIKeyWPJOIAJAKXXQBD-UHFFFAOYSA-N
XLogP3.19
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide (CID 77273150) is N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide is Cc1ccc(Cl)cc1N1CCN(CC=CCNC(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is WPJOIAJAKXXQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-16-4-6-18(24)15-20(16)28-12-10-27(11-13-28)9-3-2-8-25-22(29)17-5-7-19-21(14-17)31-23(30)26-19/h2-7,14-15H,8-13H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 440.93 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]but-2-enyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 77273150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).