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

C16H18N4O2S2 — CID 4120292

IUPAC2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C1CCCN2N=C(SCC(=O)NCCc3ccccc3)SC2=N1
InChIInChI=1S/C16H18N4O2S2/c21-13-7-4-10-20-15(18-13)24-16(19-20)23-11-14(22)17-9-8-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,17,22)
InChIKeyZGOHFKIGRCQWCL-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.07
Rot. Bonds5

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

2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 4120292) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID4120292
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C1CCCN2N=C(SCC(=O)NCCc3ccccc3)SC2=N1
InChIInChI=1S/C16H18N4O2S2/c21-13-7-4-10-20-15(18-13)24-16(19-20)23-11-14(22)17-9-8-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,17,22)
InChIKeyZGOHFKIGRCQWCL-UHFFFAOYSA-N
XLogP2.07
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)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 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 4120292) is 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide is O=C1CCCN2N=C(SCC(=O)NCCc3ccccc3)SC2=N1.
What is the InChIKey of 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is ZGOHFKIGRCQWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c21-13-7-4-10-20-15(18-13)24-16(19-20)23-11-14(22)17-9-8-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,17,22).
What are the key properties of 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 362.48 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 4120292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).