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

C12H14N4O3S3 — CID 655628

IUPAC2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIInChI=1S/C12H14N4O3S3/c1-19-6-9(17)14-11-15-16-12(22-11)21-7-10(18)13-5-8-3-2-4-20-8/h2-4H,5-7H2,1H3,(H,13,18)(H,14,15,17)
InChIKeyMMXBJNREMODJCM-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.59
Rot. Bonds8

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

2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 655628) has the molecular formula C12H14N4O3S3 and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID655628
Molecular FormulaC12H14N4O3S3
Molecular Weight358.47 g/mol
Exact Mass358.02
IUPAC Name2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIInChI=1S/C12H14N4O3S3/c1-19-6-9(17)14-11-15-16-12(22-11)21-7-10(18)13-5-8-3-2-4-20-8/h2-4H,5-7H2,1H3,(H,13,18)(H,14,15,17)
InChIKeyMMXBJNREMODJCM-UHFFFAOYSA-N
XLogP1.59
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-{[(Thiophen-2-ylmethyl)-carbamoyl]-methylsulfanyl}-[1,3,4]thiadiazol-2-yl)-isobutyramide
CID 648566
2-methoxy-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 649189
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220527
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
3,3-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3546573
2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 47077042
N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
CID 71801195
N-(thiophen-2-ylmethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 48915131
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3220525
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 3220535

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 655628) is 2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1.
What is the InChIKey of 2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MMXBJNREMODJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S3/c1-19-6-9(17)14-11-15-16-12(22-11)21-7-10(18)13-5-8-3-2-4-20-8/h2-4H,5-7H2,1H3,(H,13,18)(H,14,15,17).
What are the key properties of 2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 358.47 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 655628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).