N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

C14H13N5O2S3 — CID 18089658

IUPACN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)CCc2nc(-c3cccs3)no2)s1
InChIInChI=1S/C14H13N5O2S3/c1-2-7-23-14-18-17-13(24-14)15-10(20)5-6-11-16-12(19-21-11)9-4-3-8-22-9/h2-4,8H,1,5-7H2,(H,15,17,20)
InChIKeyWDKVDDWJGKHOTM-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.50
Rot. Bonds8

About N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 18089658) has the molecular formula C14H13N5O2S3 and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID18089658
Molecular FormulaC14H13N5O2S3
Molecular Weight379.49 g/mol
Exact Mass379.02
IUPAC NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)CCc2nc(-c3cccs3)no2)s1
InChIInChI=1S/C14H13N5O2S3/c1-2-7-23-14-18-17-13(24-14)15-10(20)5-6-11-16-12(19-21-11)9-4-3-8-22-9/h2-4,8H,1,5-7H2,(H,15,17,20)
InChIKeyWDKVDDWJGKHOTM-UHFFFAOYSA-N
XLogP3.50
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 18289126
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Frequently Asked Questions

What is the IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 18089658) is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is C=CCSc1nnc(NC(=O)CCc2nc(-c3cccs3)no2)s1.
What is the InChIKey of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is WDKVDDWJGKHOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S3/c1-2-7-23-14-18-17-13(24-14)15-10(20)5-6-11-16-12(19-21-11)9-4-3-8-22-9/h2-4,8H,1,5-7H2,(H,15,17,20).
What are the key properties of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 379.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 18089658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).