N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide

C19H19BrFN3O2S2 — CID 2839876

IUPACN-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1)N1CCCC1
InChIInChI=1S/C19H18FN3O2S2.BrH/c20-15-5-7-16(8-6-15)21-19-22-18(13-26-19)14-3-9-17(10-4-14)27(24,25)23-11-1-2-12-23;/h3-10,13H,1-2,11-12H2,(H,21,22);1H
InChIKeyXRGKUKXOVZKVDJ-UHFFFAOYSA-N
MW484.42 g/mol
LogP5.06
Rot. Bonds5

About N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide

N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide (PubChem CID 2839876) has the molecular formula C19H19BrFN3O2S2 and a molecular weight of 484.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
PubChem CID2839876
Molecular FormulaC19H19BrFN3O2S2
Molecular Weight484.42 g/mol
Exact Mass483.01
IUPAC NameN-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1)N1CCCC1
InChIInChI=1S/C19H18FN3O2S2.BrH/c20-15-5-7-16(8-6-15)21-19-22-18(13-26-19)14-3-9-17(10-4-14)27(24,25)23-11-1-2-12-23;/h3-10,13H,1-2,11-12H2,(H,21,22);1H
InChIKeyXRGKUKXOVZKVDJ-UHFFFAOYSA-N
XLogP5.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide (CID 2839876) is N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide is Br.O=S(=O)(c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1)N1CCCC1.
What is the InChIKey of N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is XRGKUKXOVZKVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S2.BrH/c20-15-5-7-16(8-6-15)21-19-22-18(13-26-19)14-3-9-17(10-4-14)27(24,25)23-11-1-2-12-23;/h3-10,13H,1-2,11-12H2,(H,21,22);1H.
What are the key properties of N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 484.42 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 2839876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).