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

C11H11N5O2S3 — CID 4051685

IUPAC2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3nccs3)SC2=N1
InChIInChI=1S/C11H11N5O2S3/c17-7-2-1-4-16-10(14-7)21-11(15-16)20-6-8(18)13-9-12-3-5-19-9/h3,5H,1-2,4,6H2,(H,12,13,18)
InChIKeyKNNVUDNKSDXMJY-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.81
Rot. Bonds3

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

2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 4051685) has the molecular formula C11H11N5O2S3 and a molecular weight of 341.44 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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)acetamide
PubChem CID4051685
Molecular FormulaC11H11N5O2S3
Molecular Weight341.44 g/mol
Exact Mass341.01
IUPAC Name2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3nccs3)SC2=N1
InChIInChI=1S/C11H11N5O2S3/c17-7-2-1-4-16-10(14-7)21-11(15-16)20-6-8(18)13-9-12-3-5-19-9/h3,5H,1-2,4,6H2,(H,12,13,18)
InChIKeyKNNVUDNKSDXMJY-UHFFFAOYSA-N
XLogP1.81
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)acetamide (CID 4051685) is 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)acetamide is O=C1CCCN2N=C(SCC(=O)Nc3nccs3)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-(1,3-thiazol-2-yl)acetamide?
The InChIKey is KNNVUDNKSDXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S3/c17-7-2-1-4-16-10(14-7)21-11(15-16)20-6-8(18)13-9-12-3-5-19-9/h3,5H,1-2,4,6H2,(H,12,13,18).
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-(1,3-thiazol-2-yl)acetamide?
2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 341.44 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4051685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).