N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide

C20H22BrN3O3S2 — CID 2840862

IUPACN-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1
InChIInChI=1S/C20H21N3O3S2.BrH/c1-15-2-6-17(7-3-15)21-20-22-19(14-27-20)16-4-8-18(9-5-16)28(24,25)23-10-12-26-13-11-23;/h2-9,14H,10-13H2,1H3,(H,21,22);1H
InChIKeyHDOCGBWNYKYPGE-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.46
Rot. Bonds5

About N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide

N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide (PubChem CID 2840862) has the molecular formula C20H22BrN3O3S2 and a molecular weight of 496.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
PubChem CID2840862
Molecular FormulaC20H22BrN3O3S2
Molecular Weight496.45 g/mol
Exact Mass495.03
IUPAC NameN-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1
InChIInChI=1S/C20H21N3O3S2.BrH/c1-15-2-6-17(7-3-15)21-20-22-19(14-27-20)16-4-8-18(9-5-16)28(24,25)23-10-12-26-13-11-23;/h2-9,14H,10-13H2,1H3,(H,21,22);1H
InChIKeyHDOCGBWNYKYPGE-UHFFFAOYSA-N
XLogP4.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide (CID 2840862) is N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide is Br.Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is HDOCGBWNYKYPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2.BrH/c1-15-2-6-17(7-3-15)21-20-22-19(14-27-20)16-4-8-18(9-5-16)28(24,25)23-10-12-26-13-11-23;/h2-9,14H,10-13H2,1H3,(H,21,22);1H.
What are the key properties of N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 496.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 2840862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).