8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide

C14H9ClF2N6O2S2 — CID 176725837

About 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide

8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide (PubChem CID 176725837) has the molecular formula C14H9ClF2N6O2S2 and a molecular weight of 430.85 g/mol. Its IUPAC name is 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide.

Molecular Properties

• Compound Name: 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide
• PubChem CID: 176725837
• Molecular Formula: C14H9ClF2N6O2S2
• Molecular Weight: 430.85 g/mol
• Exact Mass: 429.99
• IUPAC Name: 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide
• SMILES: [C-]#[N+]C1(NS(=O)(=O)c2cc(Cl)c3cnc(-c4nnc(C(F)F)s4)n3c2)CC1
• InChI: InChI=1S/C14H9ClF2N6O2S2/c1-18-14(2-3-14)22-27(24,25)7-4-8(15)9-5-19-11(23(9)6-7)13-21-20-12(26-13)10(16)17/h4-6,10,22H,2-3H2
• InChIKey: ZWWQBJLGYMWONS-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 93.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.85
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide?

The IUPAC name of 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide (CID 176725837) is 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide.

What is the SMILES notation for 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide?

The canonical SMILES for 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide is [C-]#[N+]C1(NS(=O)(=O)c2cc(Cl)c3cnc(-c4nnc(C(F)F)s4)n3c2)CC1.

What is the InChIKey of 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide?

The InChIKey is ZWWQBJLGYMWONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N6O2S2/c1-18-14(2-3-14)22-27(24,25)7-4-8(15)9-5-19-11(23(9)6-7)13-21-20-12(26-13)10(16)17/h4-6,10,22H,2-3H2.

What are the key properties of 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide?

8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide has a molecular weight of 430.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide is sourced from PubChem (CID 176725837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).