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

C15H15FN4O2S2 — CID 2054031

IUPACN-[(4-fluorophenyl)methyl]-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)NCc3ccc(F)cc3)SC2=N1
InChIInChI=1S/C15H15FN4O2S2/c16-11-5-3-10(4-6-11)8-17-13(22)9-23-15-19-20-7-1-2-12(21)18-14(20)24-15/h3-6H,1-2,7-9H2,(H,17,22)
InChIKeyNMZAMIOOVCJEAV-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.17
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 2054031) has the molecular formula C15H15FN4O2S2 and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID2054031
Molecular FormulaC15H15FN4O2S2
Molecular Weight366.44 g/mol
Exact Mass366.06
IUPAC NameN-[(4-fluorophenyl)methyl]-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)NCc3ccc(F)cc3)SC2=N1
InChIInChI=1S/C15H15FN4O2S2/c16-11-5-3-10(4-6-11)8-17-13(22)9-23-15-19-20-7-1-2-12(21)18-14(20)24-15/h3-6H,1-2,7-9H2,(H,17,22)
InChIKeyNMZAMIOOVCJEAV-UHFFFAOYSA-N
XLogP2.17
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 2054031) is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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)NCc3ccc(F)cc3)SC2=N1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is NMZAMIOOVCJEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2S2/c16-11-5-3-10(4-6-11)8-17-13(22)9-23-15-19-20-7-1-2-12(21)18-14(20)24-15/h3-6H,1-2,7-9H2,(H,17,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-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 366.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-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 2054031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).