4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine

C17H17N5O2S3 — CID 166634027

IUPAC4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1cccc(-c2nc(-c3csc(NC4=NCCCN4)n3)cs2)c1
InChIInChI=1S/C17H17N5O2S3/c1-27(23,24)12-5-2-4-11(8-12)15-20-13(9-25-15)14-10-26-17(21-14)22-16-18-6-3-7-19-16/h2,4-5,8-10H,3,6-7H2,1H3,(H2,18,19,21,22)
InChIKeyOGQFZTJZLOLQSE-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.10
Rot. Bonds4

About 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine

4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (PubChem CID 166634027) has the molecular formula C17H17N5O2S3 and a molecular weight of 419.56 g/mol. Its IUPAC name is 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
PubChem CID166634027
Molecular FormulaC17H17N5O2S3
Molecular Weight419.56 g/mol
Exact Mass419.05
IUPAC Name4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1cccc(-c2nc(-c3csc(NC4=NCCCN4)n3)cs2)c1
InChIInChI=1S/C17H17N5O2S3/c1-27(23,24)12-5-2-4-11(8-12)15-20-13(9-25-15)14-10-26-17(21-14)22-16-18-6-3-7-19-16/h2,4-5,8-10H,3,6-7H2,1H3,(H2,18,19,21,22)
InChIKeyOGQFZTJZLOLQSE-UHFFFAOYSA-N
XLogP3.10
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-Phenyl-N-(2-phenylethyl)-2-thiazolamine
CID 54339
1-(Methylsulfonyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine
CID 618556
5-Methylsulfanyl-4-[2-(3-phenyl-propylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 9800468
5-Methylsulfanyl-4-{2-[4-(piperidine-1-sulfonyl)-phenylamino]-thiazol-4-yl}-thiophene-2-carboxamidine
CID 18537172
4-[2-(4-Methyl-benzylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537305
N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 66559500
N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 66559579
N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 66560021
CID 66560215
CID 66560215
N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66560217
N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 66560301
N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 66560389

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (CID 166634027) is 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is CS(=O)(=O)c1cccc(-c2nc(-c3csc(NC4=NCCCN4)n3)cs2)c1.
What is the InChIKey of 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?
The InChIKey is OGQFZTJZLOLQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S3/c1-27(23,24)12-5-2-4-11(8-12)15-20-13(9-25-15)14-10-26-17(21-14)22-16-18-6-3-7-19-16/h2,4-5,8-10H,3,6-7H2,1H3,(H2,18,19,21,22).
What are the key properties of 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?
4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 419.56 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 166634027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).