N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide

C24H27FN4O2 — CID 91606612

IUPACN-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(F)cc1CCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H27FN4O2/c1-17(2)15-23(30)26-21-8-7-19(25)16-18(21)9-10-28-11-13-29(14-12-28)24-20-5-3-4-6-22(20)31-27-24/h3-8,15-16H,9-14H2,1-2H3,(H,26,30)
InChIKeyZPNIHYQEOZGQJC-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.24
Rot. Bonds6

About N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide

N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide (PubChem CID 91606612) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide
PubChem CID91606612
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC NameN-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(F)cc1CCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H27FN4O2/c1-17(2)15-23(30)26-21-8-7-19(25)16-18(21)9-10-28-11-13-29(14-12-28)24-20-5-3-4-6-22(20)31-27-24/h3-8,15-16H,9-14H2,1-2H3,(H,26,30)
InChIKeyZPNIHYQEOZGQJC-UHFFFAOYSA-N
XLogP4.24
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide?
The IUPAC name of N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide (CID 91606612) is N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(F)cc1CCN1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide?
The InChIKey is ZPNIHYQEOZGQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-17(2)15-23(30)26-21-8-7-19(25)16-18(21)9-10-28-11-13-29(14-12-28)24-20-5-3-4-6-22(20)31-27-24/h3-8,15-16H,9-14H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide?
N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide has a molecular weight of 422.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 91606612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).