[(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

C20H27N7O3S — CID 170756321

About [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

[(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 170756321) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
• PubChem CID: 170756321
• Molecular Formula: C20H27N7O3S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.19
• IUPAC Name: [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
• SMILES: CC(NN)c1nc(C2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)no1
• InChI: InChI=1S/C20H27N7O3S/c1-11(24-21)16-23-15(25-30-16)13-6-26(18(29)14-5-22-10-31-14)7-20(13)8-27(9-20)17(28)12-4-19(12,2)3/h5,10-13,24H,4,6-9,21H2,1-3H3/t11?,12-,13?/m1/s1
• InChIKey: COTYNGQCFCKBNF-OTTFEQOBSA-N
• XLogP: 1.16
• TPSA: 130.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 170756321) is [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is CC(NN)c1nc(C2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)no1.

What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The InChIKey is COTYNGQCFCKBNF-OTTFEQOBSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-11(24-21)16-23-15(25-30-16)13-6-26(18(29)14-5-22-10-31-14)7-20(13)8-27(9-20)17(28)12-4-19(12,2)3/h5,10-13,24H,4,6-9,21H2,1-3H3/t11?,12-,13?/m1/s1.

What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

[(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 445.55 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2-dimethylcyclopropyl]-[5-[5-(1-hydrazinylethyl)-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 170756321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).