(5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C24H28FN5O2S2 — CID 74222094

About (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222094) has the molecular formula C24H28FN5O2S2 and a molecular weight of 501.65 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 74222094
• Molecular Formula: C24H28FN5O2S2
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.17
• IUPAC Name: (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• SMILES: CN1CCN(c2ccc(-c3cccc4c(F)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)cc2)CC1
• InChI: InChI=1S/C24H28FN5O2S2/c1-24(15-34(31,32)29(3)23(26)27-24)22-20(25)19-6-4-5-18(21(19)33-22)16-7-9-17(10-8-16)30-13-11-28(2)12-14-30/h4-10H,11-15H2,1-3H3,(H2,26,27)/t24-/m0/s1
• InChIKey: VZHCZUYETOKUAL-DEOSSOPVSA-N
• XLogP: 3.26
• TPSA: 82.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222094) is (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

What is the SMILES notation for (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1CCN(c2ccc(-c3cccc4c(F)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)cc2)CC1.

What is the InChIKey of (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is VZHCZUYETOKUAL-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28FN5O2S2/c1-24(15-34(31,32)29(3)23(26)27-24)22-20(25)19-6-4-5-18(21(19)33-22)16-7-9-17(10-8-16)30-13-11-28(2)12-14-30/h4-10H,11-15H2,1-3H3,(H2,26,27)/t24-/m0/s1.

What are the key properties of (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

(5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 501.65 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).