2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C28H28N8O2S2 — CID 163930138

About 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 163930138) has the molecular formula C28H28N8O2S2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 163930138
• Molecular Formula: C28H28N8O2S2
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CNc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cccc(C#N)c5)s4)C3)s2)c1
• InChI: InChI=1S/C28H28N8O2S2/c1-30-22-10-3-6-18(12-22)14-24(38)32-28-36-34-26(40-28)21-9-4-8-20(15-21)25-33-35-27(39-25)31-23(37)13-17-5-2-7-19(11-17)16-29/h2-3,5-7,10-12,20-21,30H,4,8-9,13-15H2,1H3,(H,31,35,37)(H,32,36,38)/t20-,21-/m0/s1
• InChIKey: RHYWYAYNVWQWSS-SFTDATJTSA-N
• XLogP: 5.11
• TPSA: 145.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 163930138) is 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CNc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cccc(C#N)c5)s4)C3)s2)c1.

What is the InChIKey of 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is RHYWYAYNVWQWSS-SFTDATJTSA-N. The full InChI is InChI=1S/C28H28N8O2S2/c1-30-22-10-3-6-18(12-22)14-24(38)32-28-36-34-26(40-28)21-9-4-8-20(15-21)25-33-35-27(39-25)31-23(37)13-17-5-2-7-19(11-17)16-29/h2-3,5-7,10-12,20-21,30H,4,8-9,13-15H2,1H3,(H,31,35,37)(H,32,36,38)/t20-,21-/m0/s1.

What are the key properties of 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 572.72 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[3-(methylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 163930138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).