(2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C23H31N5O4S2 — CID 25411512

About (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 25411512) has the molecular formula C23H31N5O4S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 25411512
• Molecular Formula: C23H31N5O4S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.18
• IUPAC Name: (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• SMILES: Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)[C@H]3CCCN3C(=O)NC3CCCCC3)s2)cc1
• InChI: InChI=1S/C23H31N5O4S2/c1-16-9-11-18(12-10-16)34(31,32)15-13-20-26-27-22(33-20)25-21(29)19-8-5-14-28(19)23(30)24-17-6-3-2-4-7-17/h9-12,17,19H,2-8,13-15H2,1H3,(H,24,30)(H,25,27,29)/t19-/m1/s1
• InChIKey: QLBJBSLIEBBJKL-LJQANCHMSA-N
• XLogP: 3.31
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 25411512) is (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)[C@H]3CCCN3C(=O)NC3CCCCC3)s2)cc1.

What is the InChIKey of (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is QLBJBSLIEBBJKL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N5O4S2/c1-16-9-11-18(12-10-16)34(31,32)15-13-20-26-27-22(33-20)25-21(29)19-8-5-14-28(19)23(30)24-17-6-3-2-4-7-17/h9-12,17,19H,2-8,13-15H2,1H3,(H,24,30)(H,25,27,29)/t19-/m1/s1.

What are the key properties of (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

(2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 505.67 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-N-cyclohexyl-2-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 25411512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).