1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine

C24H33FN4O2S — CID 91458878

IUPAC1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine
SMILESCC(C)(C)N1CCC(NCCCN2c3ccccc3N(c3ccccc3F)S2(=O)=O)CC1
InChIInChI=1S/C24H33FN4O2S/c1-24(2,3)27-17-13-19(14-18-27)26-15-8-16-28-22-11-6-7-12-23(22)29(32(28,30)31)21-10-5-4-9-20(21)25/h4-7,9-12,19,26H,8,13-18H2,1-3H3
InChIKeyCXAUYUVHHRYFFL-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.27
Rot. Bonds6

About 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine

1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine (PubChem CID 91458878) has the molecular formula C24H33FN4O2S and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine
PubChem CID91458878
Molecular FormulaC24H33FN4O2S
Molecular Weight460.62 g/mol
Exact Mass460.23
IUPAC Name1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine
SMILESCC(C)(C)N1CCC(NCCCN2c3ccccc3N(c3ccccc3F)S2(=O)=O)CC1
InChIInChI=1S/C24H33FN4O2S/c1-24(2,3)27-17-13-19(14-18-27)26-15-8-16-28-22-11-6-7-12-23(22)29(32(28,30)31)21-10-5-4-9-20(21)25/h4-7,9-12,19,26H,8,13-18H2,1-3H3
InChIKeyCXAUYUVHHRYFFL-UHFFFAOYSA-N
XLogP4.27
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine?
The IUPAC name of 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine (CID 91458878) is 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine.
What is the SMILES notation for 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine?
The canonical SMILES for 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine is CC(C)(C)N1CCC(NCCCN2c3ccccc3N(c3ccccc3F)S2(=O)=O)CC1.
What is the InChIKey of 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine?
The InChIKey is CXAUYUVHHRYFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2S/c1-24(2,3)27-17-13-19(14-18-27)26-15-8-16-28-22-11-6-7-12-23(22)29(32(28,30)31)21-10-5-4-9-20(21)25/h4-7,9-12,19,26H,8,13-18H2,1-3H3.
What are the key properties of 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine?
1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine has a molecular weight of 460.62 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine is sourced from PubChem (CID 91458878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).