3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide

C24H26N4O5S2 — CID 3858800

About 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide

3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 3858800) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 3858800
• Molecular Formula: C24H26N4O5S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.13
• IUPAC Name: 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
• SMILES: CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc3nc(SCCC4OCCCO4)sc3c2)c1
• InChI: InChI=1S/C24H26N4O5S2/c1-14(29)25-18-10-16(11-19(12-18)26-15(2)30)23(31)27-17-4-5-20-21(13-17)35-24(28-20)34-9-6-22-32-7-3-8-33-22/h4-5,10-13,22H,3,6-9H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)
• InChIKey: NCBYJYWUOSEHKR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide (CID 3858800) is 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc3nc(SCCC4OCCCO4)sc3c2)c1.

What is the InChIKey of 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is NCBYJYWUOSEHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-14(29)25-18-10-16(11-19(12-18)26-15(2)30)23(31)27-17-4-5-20-21(13-17)35-24(28-20)34-9-6-22-32-7-3-8-33-22/h4-5,10-13,22H,3,6-9H2,1-2H3,(H,25,29)(H,26,30)(H,27,31).

What are the key properties of 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide?

3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 514.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 3858800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).