4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide

C26H25N5O3S2 — CID 4245516

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4245516) has the molecular formula C26H25N5O3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 4245516
• Molecular Formula: C26H25N5O3S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.14
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1
• InChI: InChI=1S/C26H25N5O3S2/c27-13-3-15-31(16-4-14-28)36(33,34)23-11-9-20(10-12-23)25(32)30-26-29-24(18-35-26)22-8-7-19-5-1-2-6-21(19)17-22/h7-12,17-18H,1-6,15-16H2,(H,29,30,32)
• InChIKey: ULEHPBDCTZWFMX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide (CID 4245516) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is ULEHPBDCTZWFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S2/c27-13-3-15-31(16-4-14-28)36(33,34)23-11-9-20(10-12-23)25(32)30-26-29-24(18-35-26)22-8-7-19-5-1-2-6-21(19)17-22/h7-12,17-18H,1-6,15-16H2,(H,29,30,32).

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 519.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4245516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).