N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C13H16N4O2S3 — CID 3220527

IUPACN-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIInChI=1S/C13H16N4O2S3/c1-2-4-10(18)15-12-16-17-13(22-12)21-8-11(19)14-7-9-5-3-6-20-9/h3,5-6H,2,4,7-8H2,1H3,(H,14,19)(H,15,16,18)
InChIKeyPKHIVMHGXYJLEV-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.75
Rot. Bonds8

About N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3220527) has the molecular formula C13H16N4O2S3 and a molecular weight of 356.50 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID3220527
Molecular FormulaC13H16N4O2S3
Molecular Weight356.50 g/mol
Exact Mass356.04
IUPAC NameN-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIInChI=1S/C13H16N4O2S3/c1-2-4-10(18)15-12-16-17-13(22-12)21-8-11(19)14-7-9-5-3-6-20-9/h3,5-6H,2,4,7-8H2,1H3,(H,14,19)(H,15,16,18)
InChIKeyPKHIVMHGXYJLEV-UHFFFAOYSA-N
XLogP2.75
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(Ethylthio)-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide
CID 871907
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-N'-thiophen-2-ylmethyl-succinamide
CID 1627306
N-(5-{[(Thiophen-2-ylmethyl)-carbamoyl]-methylsulfanyl}-[1,3,4]thiadiazol-2-yl)-isobutyramide
CID 648566
N-{5-[2-(2,6-Dimethyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-[1,3,4]thiadiazol-2-yl}-2-thiophen-2-yl-acetamide
CID 653035
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 655634
2-(1-Propyl-1H-tetrazol-5-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 655852
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(thiophen-2-ylmethyl)butanediamide
CID 663765
Thiophene-2-carboxylic acid {5-[(diisopropylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 3220504
2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 3220530
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3220531
N-(5-Methyl-[1,3,4]thiadiazol-2-yl)-N'-thiophen-2-ylmethyl-succinamide
CID 939399
N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 3220506

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 3220527) is N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1.
What is the InChIKey of N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is PKHIVMHGXYJLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S3/c1-2-4-10(18)15-12-16-17-13(22-12)21-8-11(19)14-7-9-5-3-6-20-9/h3,5-6H,2,4,7-8H2,1H3,(H,14,19)(H,15,16,18).
What are the key properties of N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 356.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3220527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).