N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H12N6O3S3 — CID 43990837

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)Nc3cccs3)s2)no1
InChIInChI=1S/C13H12N6O3S3/c1-7-5-8(19-22-7)14-9(20)6-24-13-18-17-12(25-13)16-11(21)15-10-3-2-4-23-10/h2-5H,6H2,1H3,(H,14,19,20)(H2,15,16,17,21)
InChIKeyKOFCQMNMTWUANB-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.27
Rot. Bonds6

About N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 43990837) has the molecular formula C13H12N6O3S3 and a molecular weight of 396.48 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID43990837
Molecular FormulaC13H12N6O3S3
Molecular Weight396.48 g/mol
Exact Mass396.01
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)Nc3cccs3)s2)no1
InChIInChI=1S/C13H12N6O3S3/c1-7-5-8(19-22-7)14-9(20)6-24-13-18-17-12(25-13)16-11(21)15-10-3-2-4-23-10/h2-5H,6H2,1H3,(H,14,19,20)(H2,15,16,17,21)
InChIKeyKOFCQMNMTWUANB-UHFFFAOYSA-N
XLogP3.27
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 43990837) is N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc(NC(=O)Nc3cccs3)s2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KOFCQMNMTWUANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3S3/c1-7-5-8(19-22-7)14-9(20)6-24-13-18-17-12(25-13)16-11(21)15-10-3-2-4-23-10/h2-5H,6H2,1H3,(H,14,19,20)(H2,15,16,17,21).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 396.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43990837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).