4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide

C24H25FN4O3S — CID 42175902

IUPAC4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(N2CCN(C(=O)CCc3csc(NC(=O)c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C24H25FN4O3S/c1-32-21-9-7-20(8-10-21)28-12-14-29(15-13-28)22(30)11-6-19-16-33-24(26-19)27-23(31)17-2-4-18(25)5-3-17/h2-5,7-10,16H,6,11-15H2,1H3,(H,26,27,31)
InChIKeyCVIHGBWCWPKOQZ-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.82
Rot. Bonds7

About 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide

4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 42175902) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
PubChem CID42175902
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(N2CCN(C(=O)CCc3csc(NC(=O)c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C24H25FN4O3S/c1-32-21-9-7-20(8-10-21)28-12-14-29(15-13-28)22(30)11-6-19-16-33-24(26-19)27-23(31)17-2-4-18(25)5-3-17/h2-5,7-10,16H,6,11-15H2,1H3,(H,26,27,31)
InChIKeyCVIHGBWCWPKOQZ-UHFFFAOYSA-N
XLogP3.82
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide (CID 42175902) is 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide is COc1ccc(N2CCN(C(=O)CCc3csc(NC(=O)c4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is CVIHGBWCWPKOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-32-21-9-7-20(8-10-21)28-12-14-29(15-13-28)22(30)11-6-19-16-33-24(26-19)27-23(31)17-2-4-18(25)5-3-17/h2-5,7-10,16H,6,11-15H2,1H3,(H,26,27,31).
What are the key properties of 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide?
4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 468.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 42175902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).