N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide

C22H26BrN3O2S2 — CID 17389324

IUPACN-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Cc1cc(C)cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)c1
InChIInChI=1S/C22H25N3O2S2.BrH/c1-16-12-17(2)14-19(13-16)23-22-24-21(15-28-22)18-6-8-20(9-7-18)29(26,27)25-10-4-3-5-11-25;/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,23,24);1H
InChIKeyNKXDYTFPMNQBOT-UHFFFAOYSA-N
MW508.51 g/mol
LogP5.92
Rot. Bonds5

About N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide

N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide (PubChem CID 17389324) has the molecular formula C22H26BrN3O2S2 and a molecular weight of 508.51 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
PubChem CID17389324
Molecular FormulaC22H26BrN3O2S2
Molecular Weight508.51 g/mol
Exact Mass507.06
IUPAC NameN-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Cc1cc(C)cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)c1
InChIInChI=1S/C22H25N3O2S2.BrH/c1-16-12-17(2)14-19(13-16)23-22-24-21(15-28-22)18-6-8-20(9-7-18)29(26,27)25-10-4-3-5-11-25;/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,23,24);1H
InChIKeyNKXDYTFPMNQBOT-UHFFFAOYSA-N
XLogP5.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 1118677
N-(3,5-dichlorophenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 163342619
N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2852816
N-(3,4-dimethylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2837328
N-propyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 8962774
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
N-prop-2-enyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 8961871
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
CID 18848621
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16862805
4-(4-piperidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-amine
CID 5230382
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 6276598

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide (CID 17389324) is N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide is Br.Cc1cc(C)cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is NKXDYTFPMNQBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2.BrH/c1-16-12-17(2)14-19(13-16)23-22-24-21(15-28-22)18-6-8-20(9-7-18)29(26,27)25-10-4-3-5-11-25;/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,23,24);1H.
What are the key properties of N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 508.51 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 17389324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).