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

C17H16N4O3S3 — CID 43814601

IUPAC4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3cccs3)s2)cc1
InChIInChI=1S/C17H16N4O3S3/c1-24-12-6-4-11(5-7-12)15(23)19-16-20-21-17(27-16)26-10-14(22)18-9-13-3-2-8-25-13/h2-8H,9-10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyXNPJSHRYXKIULF-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.27
Rot. Bonds8

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

4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 43814601) has the molecular formula C17H16N4O3S3 and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID43814601
Molecular FormulaC17H16N4O3S3
Molecular Weight420.54 g/mol
Exact Mass420.04
IUPAC Name4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3cccs3)s2)cc1
InChIInChI=1S/C17H16N4O3S3/c1-24-12-6-4-11(5-7-12)15(23)19-16-20-21-17(27-16)26-10-14(22)18-9-13-3-2-8-25-13/h2-8H,9-10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyXNPJSHRYXKIULF-UHFFFAOYSA-N
XLogP3.27
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.27
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-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3220521
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2501659
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 980224
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2693491
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
4-butoxy-N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956727
2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid
CID 16896678
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
N-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 27987268

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 43814601) is 4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3cccs3)s2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is XNPJSHRYXKIULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S3/c1-24-12-6-4-11(5-7-12)15(23)19-16-20-21-17(27-16)26-10-14(22)18-9-13-3-2-8-25-13/h2-8H,9-10H2,1H3,(H,18,22)(H,19,20,23).
What are the key properties of 4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 420.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 43814601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).