5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide

C24H28FN3OS2 — CID 145359581

IUPAC5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide
SMILESCc1ccc(NS(=O)c2cc(-c3sc(NC4CCCCC4)nc3C)ccc2C)cc1F
InChIInChI=1S/C24H28FN3OS2/c1-15-10-12-20(14-21(15)25)28-31(29)22-13-18(11-9-16(22)2)23-17(3)26-24(30-23)27-19-7-5-4-6-8-19/h9-14,19,28H,4-8H2,1-3H3,(H,26,27)
InChIKeyRLUGHAJWBGKQQW-UHFFFAOYSA-N
MW457.64 g/mol
LogP6.75
Rot. Bonds6

About 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide

5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide (PubChem CID 145359581) has the molecular formula C24H28FN3OS2 and a molecular weight of 457.64 g/mol. Its IUPAC name is 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide.

Molecular Properties

Compound Name5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide
PubChem CID145359581
Molecular FormulaC24H28FN3OS2
Molecular Weight457.64 g/mol
Exact Mass457.17
IUPAC Name5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide
SMILESCc1ccc(NS(=O)c2cc(-c3sc(NC4CCCCC4)nc3C)ccc2C)cc1F
InChIInChI=1S/C24H28FN3OS2/c1-15-10-12-20(14-21(15)25)28-31(29)22-13-18(11-9-16(22)2)23-17(3)26-24(30-23)27-19-7-5-4-6-8-19/h9-14,19,28H,4-8H2,1-3H3,(H,26,27)
InChIKeyRLUGHAJWBGKQQW-UHFFFAOYSA-N
XLogP6.75
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide?
The IUPAC name of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide (CID 145359581) is 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide.
What is the SMILES notation for 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide?
The canonical SMILES for 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide is Cc1ccc(NS(=O)c2cc(-c3sc(NC4CCCCC4)nc3C)ccc2C)cc1F.
What is the InChIKey of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide?
The InChIKey is RLUGHAJWBGKQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3OS2/c1-15-10-12-20(14-21(15)25)28-31(29)22-13-18(11-9-16(22)2)23-17(3)26-24(30-23)27-19-7-5-4-6-8-19/h9-14,19,28H,4-8H2,1-3H3,(H,26,27).
What are the key properties of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide?
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide has a molecular weight of 457.64 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfinamide is sourced from PubChem (CID 145359581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).