4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide

C24H24FN3O3S — CID 118045524

IUPAC4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide
SMILESNc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1
InChIInChI=1S/C24H24FN3O3S/c25-22-13-18(6-7-20(22)24(29)28-14-16-4-2-1-3-5-16)21-12-19(15-27-23(21)26)17-8-10-32(30,31)11-9-17/h1-7,12-13,15,17H,8-11,14H2,(H2,26,27)(H,28,29)
InChIKeyPTAKWOCVJLFYDC-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.69
Rot. Bonds5

About 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide

4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide (PubChem CID 118045524) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide
PubChem CID118045524
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide
SMILESNc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1
InChIInChI=1S/C24H24FN3O3S/c25-22-13-18(6-7-20(22)24(29)28-14-16-4-2-1-3-5-16)21-12-19(15-27-23(21)26)17-8-10-32(30,31)11-9-17/h1-7,12-13,15,17H,8-11,14H2,(H2,26,27)(H,28,29)
InChIKeyPTAKWOCVJLFYDC-UHFFFAOYSA-N
XLogP3.69
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide (CID 118045524) is 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide is Nc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1.
What is the InChIKey of 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide?
The InChIKey is PTAKWOCVJLFYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c25-22-13-18(6-7-20(22)24(29)28-14-16-4-2-1-3-5-16)21-12-19(15-27-23(21)26)17-8-10-32(30,31)11-9-17/h1-7,12-13,15,17H,8-11,14H2,(H2,26,27)(H,28,29).
What are the key properties of 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide?
4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide has a molecular weight of 453.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide is sourced from PubChem (CID 118045524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).