N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide

C21H25N9OS2 — CID 153237683

About N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide

N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (PubChem CID 153237683) has the molecular formula C21H25N9OS2 and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• PubChem CID: 153237683
• Molecular Formula: C21H25N9OS2
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.16
• IUPAC Name: N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• SMILES: CN/C=C\C(N)=Nc1nnc([C@H]2CC[C@@H](Cc3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
• InChI: InChI=1S/C21H25N9OS2/c1-23-9-7-16(22)25-20-30-28-19(33-20)14-6-5-13(10-14)11-18-27-29-21(32-18)26-17(31)12-15-4-2-3-8-24-15/h2-4,7-9,13-14,23H,5-6,10-12H2,1H3,(H2,22,25,30)(H,26,29,31)/b9-7-/t13-,14+/m1/s1
• InChIKey: WQUULWFAOIEQJK-ZAACICEASA-N
• XLogP: 2.81
• TPSA: 143.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

The IUPAC name of N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (CID 153237683) is N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

What is the SMILES notation for N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

The canonical SMILES for N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is CN/C=C\C(N)=Nc1nnc([C@H]2CC[C@@H](Cc3nnc(NC(=O)Cc4ccccn4)s3)C2)s1.

What is the InChIKey of N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

The InChIKey is WQUULWFAOIEQJK-ZAACICEASA-N. The full InChI is InChI=1S/C21H25N9OS2/c1-23-9-7-16(22)25-20-30-28-19(33-20)14-6-5-13(10-14)11-18-27-29-21(32-18)26-17(31)12-15-4-2-3-8-24-15/h2-4,7-9,13-14,23H,5-6,10-12H2,1H3,(H2,22,25,30)(H,26,29,31)/b9-7-/t13-,14+/m1/s1.

What are the key properties of N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide has a molecular weight of 483.63 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(1R,3S)-3-[5-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 153237683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).