4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide

C22H22ClFN4OS — CID 68805586

IUPAC4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide
SMILESCN1CCN(c2ncc(CN(C(=O)c3ccc(Cl)cc3)c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C22H22ClFN4OS/c1-26-10-12-27(13-11-26)22-25-14-20(30-22)15-28(19-8-6-18(24)7-9-19)21(29)16-2-4-17(23)5-3-16/h2-9,14H,10-13,15H2,1H3
InChIKeyFTKOVXIHNNHDLO-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.53
Rot. Bonds5

About 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide

4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide (PubChem CID 68805586) has the molecular formula C22H22ClFN4OS and a molecular weight of 444.96 g/mol. Its IUPAC name is 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide
PubChem CID68805586
Molecular FormulaC22H22ClFN4OS
Molecular Weight444.96 g/mol
Exact Mass444.12
IUPAC Name4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide
SMILESCN1CCN(c2ncc(CN(C(=O)c3ccc(Cl)cc3)c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C22H22ClFN4OS/c1-26-10-12-27(13-11-26)22-25-14-20(30-22)15-28(19-8-6-18(24)7-9-19)21(29)16-2-4-17(23)5-3-16/h2-9,14H,10-13,15H2,1H3
InChIKeyFTKOVXIHNNHDLO-UHFFFAOYSA-N
XLogP4.53
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide (CID 68805586) is 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide is CN1CCN(c2ncc(CN(C(=O)c3ccc(Cl)cc3)c3ccc(F)cc3)s2)CC1.
What is the InChIKey of 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide?
The InChIKey is FTKOVXIHNNHDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c1-26-10-12-27(13-11-26)22-25-14-20(30-22)15-28(19-8-6-18(24)7-9-19)21(29)16-2-4-17(23)5-3-16/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide?
4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide has a molecular weight of 444.96 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]benzamide is sourced from PubChem (CID 68805586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).