N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide

C20H23N7O2S2 — CID 118492658

About N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide

N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide (PubChem CID 118492658) has the molecular formula C20H23N7O2S2 and a molecular weight of 457.59 g/mol. Its IUPAC name is N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide
• PubChem CID: 118492658
• Molecular Formula: C20H23N7O2S2
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.14
• IUPAC Name: N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide
• SMILES: CC(=O)Nc1nnc([C@@H]2CC[C@H](Cc3nnc(NC(=O)Cc4ccc(C)nc4)s3)C2)s1
• InChI: InChI=1S/C20H23N7O2S2/c1-11-3-4-14(10-21-11)8-16(29)23-20-26-24-17(30-20)9-13-5-6-15(7-13)18-25-27-19(31-18)22-12(2)28/h3-4,10,13,15H,5-9H2,1-2H3,(H,22,27,28)(H,23,26,29)/t13-,15+/m0/s1
• InChIKey: PMSQKRQZPFXSDV-DZGCQCFKSA-N
• XLogP: 3.36
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide?

The IUPAC name of N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide (CID 118492658) is N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide.

What is the SMILES notation for N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide?

The canonical SMILES for N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide is CC(=O)Nc1nnc([C@@H]2CC[C@H](Cc3nnc(NC(=O)Cc4ccc(C)nc4)s3)C2)s1.

What is the InChIKey of N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide?

The InChIKey is PMSQKRQZPFXSDV-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H23N7O2S2/c1-11-3-4-14(10-21-11)8-16(29)23-20-26-24-17(30-20)9-13-5-6-15(7-13)18-25-27-19(31-18)22-12(2)28/h3-4,10,13,15H,5-9H2,1-2H3,(H,22,27,28)(H,23,26,29)/t13-,15+/m0/s1.

What are the key properties of N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide?

N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide has a molecular weight of 457.59 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(1S,3R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-(6-methyl-3-pyridinyl)acetamide is sourced from PubChem (CID 118492658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).