3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide

C24H27FN4O2S — CID 171407590

IUPAC3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide
SMILESCOc1ccc(C(C)(C)c2cnc(NC(=O)c3ccc(N4CCNCC4)c(F)c3)s2)cc1
InChIInChI=1S/C24H27FN4O2S/c1-24(2,17-5-7-18(31-3)8-6-17)21-15-27-23(32-21)28-22(30)16-4-9-20(19(25)14-16)29-12-10-26-11-13-29/h4-9,14-15,26H,10-13H2,1-3H3,(H,27,28,30)
InChIKeyHAIQDXNIOFXSPT-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.28
Rot. Bonds6

About 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide

3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide (PubChem CID 171407590) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide
PubChem CID171407590
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide
SMILESCOc1ccc(C(C)(C)c2cnc(NC(=O)c3ccc(N4CCNCC4)c(F)c3)s2)cc1
InChIInChI=1S/C24H27FN4O2S/c1-24(2,17-5-7-18(31-3)8-6-17)21-15-27-23(32-21)28-22(30)16-4-9-20(19(25)14-16)29-12-10-26-11-13-29/h4-9,14-15,26H,10-13H2,1-3H3,(H,27,28,30)
InChIKeyHAIQDXNIOFXSPT-UHFFFAOYSA-N
XLogP4.28
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
The IUPAC name of 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide (CID 171407590) is 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide is COc1ccc(C(C)(C)c2cnc(NC(=O)c3ccc(N4CCNCC4)c(F)c3)s2)cc1.
What is the InChIKey of 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
The InChIKey is HAIQDXNIOFXSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-24(2,17-5-7-18(31-3)8-6-17)21-15-27-23(32-21)28-22(30)16-4-9-20(19(25)14-16)29-12-10-26-11-13-29/h4-9,14-15,26H,10-13H2,1-3H3,(H,27,28,30).
What are the key properties of 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide has a molecular weight of 454.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 171407590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).