N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide

C29H34N6O2S2 — CID 123305138

About N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide

N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide (PubChem CID 123305138) has the molecular formula C29H34N6O2S2 and a molecular weight of 562.77 g/mol. Its IUPAC name is N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide
• PubChem CID: 123305138
• Molecular Formula: C29H34N6O2S2
• Molecular Weight: 562.77 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(CC(=O)NC2=NN(C)C(C3CCCC(c4nnc(NC(=O)Cc5cccc(C)c5)s4)C3)S2)c1
• InChI: InChI=1S/C29H34N6O2S2/c1-18-7-4-9-20(13-18)15-24(36)30-28-33-32-26(38-28)22-11-6-12-23(17-22)27-35(3)34-29(39-27)31-25(37)16-21-10-5-8-19(2)14-21/h4-5,7-10,13-14,22-23,27H,6,11-12,15-17H2,1-3H3,(H,30,33,36)(H,31,34,37)
• InChIKey: PLWFWUVEGKMSTP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 99.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide?

The IUPAC name of N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide (CID 123305138) is N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide.

What is the SMILES notation for N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide?

The canonical SMILES for N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide is Cc1cccc(CC(=O)NC2=NN(C)C(C3CCCC(c4nnc(NC(=O)Cc5cccc(C)c5)s4)C3)S2)c1.

What is the InChIKey of N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide?

The InChIKey is PLWFWUVEGKMSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2S2/c1-18-7-4-9-20(13-18)15-24(36)30-28-33-32-26(38-28)22-11-6-12-23(17-22)27-35(3)34-29(39-27)31-25(37)16-21-10-5-8-19(2)14-21/h4-5,7-10,13-14,22-23,27H,6,11-12,15-17H2,1-3H3,(H,30,33,36)(H,31,34,37).

What are the key properties of N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide?

N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide has a molecular weight of 562.77 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[3-methyl-5-[[2-(3-methylphenyl)acetyl]amino]-2H-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 123305138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).