N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide

C15H20F2N4O3S — CID 146105545

IUPACN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide
SMILESCn1cc(NC(=O)C(=O)N2CCOC3(CCSCC3)C2)c(C(F)F)n1
InChIInChI=1S/C15H20F2N4O3S/c1-20-8-10(11(19-20)12(16)17)18-13(22)14(23)21-4-5-24-15(9-21)2-6-25-7-3-15/h8,12H,2-7,9H2,1H3,(H,18,22)
InChIKeyGPBKRMTZFYBOBF-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.42
Rot. Bonds2

About N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide

N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide (PubChem CID 146105545) has the molecular formula C15H20F2N4O3S and a molecular weight of 374.41 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide
PubChem CID146105545
Molecular FormulaC15H20F2N4O3S
Molecular Weight374.41 g/mol
Exact Mass374.12
IUPAC NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide
SMILESCn1cc(NC(=O)C(=O)N2CCOC3(CCSCC3)C2)c(C(F)F)n1
InChIInChI=1S/C15H20F2N4O3S/c1-20-8-10(11(19-20)12(16)17)18-13(22)14(23)21-4-5-24-15(9-21)2-6-25-7-3-15/h8,12H,2-7,9H2,1H3,(H,18,22)
InChIKeyGPBKRMTZFYBOBF-UHFFFAOYSA-N
XLogP1.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide?
The IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide (CID 146105545) is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide is Cn1cc(NC(=O)C(=O)N2CCOC3(CCSCC3)C2)c(C(F)F)n1.
What is the InChIKey of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide?
The InChIKey is GPBKRMTZFYBOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O3S/c1-20-8-10(11(19-20)12(16)17)18-13(22)14(23)21-4-5-24-15(9-21)2-6-25-7-3-15/h8,12H,2-7,9H2,1H3,(H,18,22).
What are the key properties of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide?
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide has a molecular weight of 374.41 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide is sourced from PubChem (CID 146105545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).