3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

About 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 142605743) has the molecular formula C23H20F4N4O2S2 and a molecular weight of 524.57 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name	3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID	142605743
Molecular Formula	C23H20F4N4O2S2
Molecular Weight	524.57 g/mol
Exact Mass	524.10
IUPAC Name	3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILES	CSNc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(C)c3)ccc1F)CC2
InChI	InChI=1S/C23H20F4N4O2S2/c1-12-9-14(4-6-16(12)24)28-20(32)13-3-5-17(25)15(10-13)23(26,27)21(33)31-8-7-18-19(11-31)35-22(29-18)30-34-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,28,32)(H,29,30)
InChIKey	GXMHIKZWJJNRKX-UHFFFAOYSA-N
XLogP	5.35
TPSA	74.33 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The IUPAC name of 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 142605743) is 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

What is the SMILES notation for 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The canonical SMILES for 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is CSNc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(C)c3)ccc1F)CC2.

What is the InChIKey of 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The InChIKey is GXMHIKZWJJNRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2S2/c1-12-9-14(4-6-16(12)24)28-20(32)13-3-5-17(25)15(10-13)23(26,27)21(33)31-8-7-18-19(11-31)35-22(29-18)30-34-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,28,32)(H,29,30).

What are the key properties of 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 524.57 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 142605743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).