N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide

C14H16FN5O3S — CID 25162124

IUPACN-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16FN5O3S/c1-19(12-6-7-24(22,23)9-12)13(21)8-20-17-14(16-18-20)10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyBQOQARRHYGYKHX-UHFFFAOYSA-N
MW353.38 g/mol
LogP0.12
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide (PubChem CID 25162124) has the molecular formula C14H16FN5O3S and a molecular weight of 353.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide
PubChem CID25162124
Molecular FormulaC14H16FN5O3S
Molecular Weight353.38 g/mol
Exact Mass353.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16FN5O3S/c1-19(12-6-7-24(22,23)9-12)13(21)8-20-17-14(16-18-20)10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyBQOQARRHYGYKHX-UHFFFAOYSA-N
XLogP0.12
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide (CID 25162124) is N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide is CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide?
The InChIKey is BQOQARRHYGYKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O3S/c1-19(12-6-7-24(22,23)9-12)13(21)8-20-17-14(16-18-20)10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide has a molecular weight of 353.38 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-methylacetamide is sourced from PubChem (CID 25162124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).