2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C17H20N4O3S2 — CID 7096128

IUPAC2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCCC2)s1
InChIInChI=1S/C17H20N4O3S2/c1-2-24-13-8-4-3-7-12(13)15(23)18-16-19-20-17(26-16)25-11-14(22)21-9-5-6-10-21/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,18,19,23)
InChIKeyUIIQKVURJCGUNS-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.90
Rot. Bonds7

About 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 7096128) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID7096128
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCCC2)s1
InChIInChI=1S/C17H20N4O3S2/c1-2-24-13-8-4-3-7-12(13)15(23)18-16-19-20-17(26-16)25-11-14(22)21-9-5-6-10-21/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,18,19,23)
InChIKeyUIIQKVURJCGUNS-UHFFFAOYSA-N
XLogP2.90
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.90
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

2-methoxy-N-[(2-propyl-2H-tetrazol-5-yl)carbamothioyl]benzamide
CID 936801
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2-ethoxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 871221
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
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N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2-methoxybenzamide
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N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 8481799
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 8481811
4-isopropoxy-N-(5-((2-morpholino-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 12006133
2-Methoxy-N-[5-(piperidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017555
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-2-methoxybenzamide
CID 16017582
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 18561090
2-methoxy-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 7096128) is 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCCC2)s1.
What is the InChIKey of 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UIIQKVURJCGUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-2-24-13-8-4-3-7-12(13)15(23)18-16-19-20-17(26-16)25-11-14(22)21-9-5-6-10-21/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,18,19,23).
What are the key properties of 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 392.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 7096128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).