N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide

C14H13FN4O2S2 — CID 2054028

IUPACN-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3cccc(F)c3)SC2=N1
InChIInChI=1S/C14H13FN4O2S2/c15-9-3-1-4-10(7-9)16-12(21)8-22-14-18-19-6-2-5-11(20)17-13(19)23-14/h1,3-4,7H,2,5-6,8H2,(H,16,21)
InChIKeyBKFJPCLHKZOFHB-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.49
Rot. Bonds3

About N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide

N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 2054028) has the molecular formula C14H13FN4O2S2 and a molecular weight of 352.42 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID2054028
Molecular FormulaC14H13FN4O2S2
Molecular Weight352.42 g/mol
Exact Mass352.05
IUPAC NameN-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3cccc(F)c3)SC2=N1
InChIInChI=1S/C14H13FN4O2S2/c15-9-3-1-4-10(7-9)16-12(21)8-22-14-18-19-6-2-5-11(20)17-13(19)23-14/h1,3-4,7H,2,5-6,8H2,(H,16,21)
InChIKeyBKFJPCLHKZOFHB-UHFFFAOYSA-N
XLogP2.49
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 2054028) is N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is O=C1CCCN2N=C(SCC(=O)Nc3cccc(F)c3)SC2=N1.
What is the InChIKey of N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is BKFJPCLHKZOFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2S2/c15-9-3-1-4-10(7-9)16-12(21)8-22-14-18-19-6-2-5-11(20)17-13(19)23-14/h1,3-4,7H,2,5-6,8H2,(H,16,21).
What are the key properties of N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide has a molecular weight of 352.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2054028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).