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

C17H16FN5O2S3 — CID 145104428

IUPAC4-[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3csc(NC4=NCCCN4)n3)cs2)cc1F
InChIInChI=1S/C17H16FN5O2S3/c1-28(24,25)14-4-3-10(7-11(14)18)15-21-12(8-26-15)13-9-27-17(22-13)23-16-19-5-2-6-20-16/h3-4,7-9H,2,5-6H2,1H3,(H2,19,20,22,23)
InChIKeyPBIUVPRSMBKSIY-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.24
Rot. Bonds4

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

4-[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (PubChem CID 145104428) has the molecular formula C17H16FN5O2S3 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-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-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
PubChem CID145104428
Molecular FormulaC17H16FN5O2S3
Molecular Weight437.55 g/mol
Exact Mass437.05
IUPAC Name4-[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3csc(NC4=NCCCN4)n3)cs2)cc1F
InChIInChI=1S/C17H16FN5O2S3/c1-28(24,25)14-4-3-10(7-11(14)18)15-21-12(8-26-15)13-9-27-17(22-13)23-16-19-5-2-6-20-16/h3-4,7-9H,2,5-6H2,1H3,(H2,19,20,22,23)
InChIKeyPBIUVPRSMBKSIY-UHFFFAOYSA-N
XLogP3.24
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-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-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (CID 145104428) is 4-[2-(3-fluoro-4-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-fluoro-4-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-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is CS(=O)(=O)c1ccc(-c2nc(-c3csc(NC4=NCCCN4)n3)cs2)cc1F.
What is the InChIKey of 4-[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?
The InChIKey is PBIUVPRSMBKSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2S3/c1-28(24,25)14-4-3-10(7-11(14)18)15-21-12(8-26-15)13-9-27-17(22-13)23-16-19-5-2-6-20-16/h3-4,7-9H,2,5-6H2,1H3,(H2,19,20,22,23).
What are the key properties of 4-[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?
4-[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 437.55 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 145104428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).