2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide

C24H37N5OS — CID 509445

About 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide

2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509445) has the molecular formula C24H37N5OS and a molecular weight of 443.66 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 509445
• Molecular Formula: C24H37N5OS
• Molecular Weight: 443.66 g/mol
• Exact Mass: 443.27
• IUPAC Name: 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCN3CCCC3)s2)c(C(C)C)c1
• InChI: InChI=1S/C24H37N5OS/c1-15(2)18-13-19(16(3)4)21(20(14-18)17(5)6)22(30)26-24-28-27-23(31-24)25-9-12-29-10-7-8-11-29/h13-17H,7-12H2,1-6H3,(H,25,27)(H,26,28,30)
• InChIKey: OPMGBUFYIJPSRX-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509445) is 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCN3CCCC3)s2)c(C(C)C)c1.

What is the InChIKey of 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is OPMGBUFYIJPSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5OS/c1-15(2)18-13-19(16(3)4)21(20(14-18)17(5)6)22(30)26-24-28-27-23(31-24)25-9-12-29-10-7-8-11-29/h13-17H,7-12H2,1-6H3,(H,25,27)(H,26,28,30).

What are the key properties of 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide?

2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 443.66 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tri(propan-2-yl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).