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

C17H22FN5O3S — CID 24687303

IUPACN-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN5O3S/c1-12(2)9-22(15-7-8-27(25,26)11-15)16(24)10-23-20-17(19-21-23)13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyKSXKAJZQPPZXEI-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.15
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide (PubChem CID 24687303) has the molecular formula C17H22FN5O3S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide
PubChem CID24687303
Molecular FormulaC17H22FN5O3S
Molecular Weight395.46 g/mol
Exact Mass395.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN5O3S/c1-12(2)9-22(15-7-8-27(25,26)11-15)16(24)10-23-20-17(19-21-23)13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyKSXKAJZQPPZXEI-UHFFFAOYSA-N
XLogP1.15
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.15
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-(2-methylpropyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide (CID 24687303) is N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide is CC(C)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-(2-methylpropyl)acetamide?
The InChIKey is KSXKAJZQPPZXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O3S/c1-12(2)9-22(15-7-8-27(25,26)11-15)16(24)10-23-20-17(19-21-23)13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 1.15, 6 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-(2-methylpropyl)acetamide is sourced from PubChem (CID 24687303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).