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

C31H32N8O2S2 — CID 123216161

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

N-[5-[[3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanophenyl)acetamide (PubChem CID 123216161) has the molecular formula C31H32N8O2S2 and a molecular weight of 612.79 g/mol. Its IUPAC name is N-[5-[[3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanophenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[[3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanophenyl)acetamide
• PubChem CID: 123216161
• Molecular Formula: C31H32N8O2S2
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.21
• IUPAC Name: N-[5-[[3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanophenyl)acetamide
• SMILES: N#Cc1cccc(CC(=O)Nc2nnc(CC3CCCC(c4nnc(NC(=O)Cc5cccc(N6CCC6)c5)s4)C3)s2)c1
• InChI: InChI=1S/C31H32N8O2S2/c32-19-23-8-1-5-20(13-23)16-26(40)33-30-37-35-28(42-30)18-21-6-2-9-24(14-21)29-36-38-31(43-29)34-27(41)17-22-7-3-10-25(15-22)39-11-4-12-39/h1,3,5,7-8,10,13,15,21,24H,2,4,6,9,11-12,14,16-18H2,(H,33,37,40)(H,34,38,41)
• InChIKey: ITYAHRYZTZHCHC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-[[3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanophenyl)acetamide (CID 123216161) is N-[5-[[3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanophenyl)acetamide.

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

The canonical SMILES for N-[5-[[3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanophenyl)acetamide is N#Cc1cccc(CC(=O)Nc2nnc(CC3CCCC(c4nnc(NC(=O)Cc5cccc(N6CCC6)c5)s4)C3)s2)c1.

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

The InChIKey is ITYAHRYZTZHCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2S2/c32-19-23-8-1-5-20(13-23)16-26(40)33-30-37-35-28(42-30)18-21-6-2-9-24(14-21)29-36-38-31(43-29)34-27(41)17-22-7-3-10-25(15-22)39-11-4-12-39/h1,3,5,7-8,10,13,15,21,24H,2,4,6,9,11-12,14,16-18H2,(H,33,37,40)(H,34,38,41).

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

N-[5-[[3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanophenyl)acetamide has a molecular weight of 612.79 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-[5-[[2-[3-(azetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanophenyl)acetamide is sourced from PubChem (CID 123216161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).