N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide

C13H15N3O2S3 — CID 75413098

IUPACN-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
SMILESO=C(Nc1nnc(SCc2cccs2)s1)C1CCOCC1
InChIInChI=1S/C13H15N3O2S3/c17-11(9-3-5-18-6-4-9)14-12-15-16-13(21-12)20-8-10-2-1-7-19-10/h1-2,7,9H,3-6,8H2,(H,14,15,17)
InChIKeyLQXIZJPWKDBLLW-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.26
Rot. Bonds5

About N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide

N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide (PubChem CID 75413098) has the molecular formula C13H15N3O2S3 and a molecular weight of 341.48 g/mol. Its IUPAC name is N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
PubChem CID75413098
Molecular FormulaC13H15N3O2S3
Molecular Weight341.48 g/mol
Exact Mass341.03
IUPAC NameN-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
SMILESO=C(Nc1nnc(SCc2cccs2)s1)C1CCOCC1
InChIInChI=1S/C13H15N3O2S3/c17-11(9-3-5-18-6-4-9)14-12-15-16-13(21-12)20-8-10-2-1-7-19-10/h1-2,7,9H,3-6,8H2,(H,14,15,17)
InChIKeyLQXIZJPWKDBLLW-UHFFFAOYSA-N
XLogP3.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 52506157
N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide
CID 86880279
3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 55429615
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283764
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
N-[3-[2-oxo-2-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]phenyl]cyclopropanecarboxamide
CID 55986525
2-cyclopent-2-en-1-yl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51202223
1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55382449
1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55414484
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51199280

Frequently Asked Questions

What is the IUPAC name of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
The IUPAC name of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide (CID 75413098) is N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
The canonical SMILES for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide is O=C(Nc1nnc(SCc2cccs2)s1)C1CCOCC1.
What is the InChIKey of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
The InChIKey is LQXIZJPWKDBLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S3/c17-11(9-3-5-18-6-4-9)14-12-15-16-13(21-12)20-8-10-2-1-7-19-10/h1-2,7,9H,3-6,8H2,(H,14,15,17).
What are the key properties of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 75413098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).