4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole

C18H18FN3O2S3 — CID 30868687

IUPAC4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESO=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C18H18FN3O2S3/c19-15-5-3-14(4-6-15)16-13-26-17(20-16)12-21-7-9-22(10-8-21)27(23,24)18-2-1-11-25-18/h1-6,11,13H,7-10,12H2
InChIKeyIWRLUKPLSKIFID-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.52
Rot. Bonds5

About 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole

4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 30868687) has the molecular formula C18H18FN3O2S3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID30868687
Molecular FormulaC18H18FN3O2S3
Molecular Weight423.56 g/mol
Exact Mass423.05
IUPAC Name4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESO=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C18H18FN3O2S3/c19-15-5-3-14(4-6-15)16-13-26-17(20-16)12-21-7-9-22(10-8-21)27(23,24)18-2-1-11-25-18/h1-6,11,13H,7-10,12H2
InChIKeyIWRLUKPLSKIFID-UHFFFAOYSA-N
XLogP3.52
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole (CID 30868687) is 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole is O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is IWRLUKPLSKIFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S3/c19-15-5-3-14(4-6-15)16-13-26-17(20-16)12-21-7-9-22(10-8-21)27(23,24)18-2-1-11-25-18/h1-6,11,13H,7-10,12H2.
What are the key properties of 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 423.56 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 30868687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).