2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide

C16H16F2N4O3S — CID 175845400

IUPAC2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC1CC(O)(NC(=O)Cn2nc(C(F)F)n3c(cc4sccc43)c2=O)C1
InChIInChI=1S/C16H16F2N4O3S/c1-8-5-16(25,6-8)19-12(23)7-21-15(24)10-4-11-9(2-3-26-11)22(10)14(20-21)13(17)18/h2-4,8,13,25H,5-7H2,1H3,(H,19,23)
InChIKeyRWNMDJOBJYNWQR-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.88
Rot. Bonds4

About 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide

2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide (PubChem CID 175845400) has the molecular formula C16H16F2N4O3S and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide
PubChem CID175845400
Molecular FormulaC16H16F2N4O3S
Molecular Weight382.39 g/mol
Exact Mass382.09
IUPAC Name2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC1CC(O)(NC(=O)Cn2nc(C(F)F)n3c(cc4sccc43)c2=O)C1
InChIInChI=1S/C16H16F2N4O3S/c1-8-5-16(25,6-8)19-12(23)7-21-15(24)10-4-11-9(2-3-26-11)22(10)14(20-21)13(17)18/h2-4,8,13,25H,5-7H2,1H3,(H,19,23)
InChIKeyRWNMDJOBJYNWQR-UHFFFAOYSA-N
XLogP1.88
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide?
The IUPAC name of 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide (CID 175845400) is 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide.
What is the SMILES notation for 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide?
The canonical SMILES for 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide is CC1CC(O)(NC(=O)Cn2nc(C(F)F)n3c(cc4sccc43)c2=O)C1.
What is the InChIKey of 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide?
The InChIKey is RWNMDJOBJYNWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3S/c1-8-5-16(25,6-8)19-12(23)7-21-15(24)10-4-11-9(2-3-26-11)22(10)14(20-21)13(17)18/h2-4,8,13,25H,5-7H2,1H3,(H,19,23).
What are the key properties of 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide?
2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide has a molecular weight of 382.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 175845400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).