2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide

C13H16N4O2S2 — CID 51236570

IUPAC2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(NCc2ccco2)s1
InChIInChI=1S/C13H16N4O2S2/c1-3-6-14-11(18)9(2)20-13-17-16-12(21-13)15-8-10-5-4-7-19-10/h3-5,7,9H,1,6,8H2,2H3,(H,14,18)(H,15,16)
InChIKeyBSPWPXYLTHYYHR-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.53
Rot. Bonds8

About 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide

2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 51236570) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
PubChem CID51236570
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(NCc2ccco2)s1
InChIInChI=1S/C13H16N4O2S2/c1-3-6-14-11(18)9(2)20-13-17-16-12(21-13)15-8-10-5-4-7-19-10/h3-5,7,9H,1,6,8H2,2H3,(H,14,18)(H,15,16)
InChIKeyBSPWPXYLTHYYHR-UHFFFAOYSA-N
XLogP2.53
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9310380
N-benzyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51280035
(2S)-N-tert-butyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310372
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9310408
N-(furan-2-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17441816
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51210249
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9310385
(2R)-N-(2-acetylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310418
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78651007
(2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310397

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide (CID 51236570) is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nnc(NCc2ccco2)s1.
What is the InChIKey of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is BSPWPXYLTHYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-3-6-14-11(18)9(2)20-13-17-16-12(21-13)15-8-10-5-4-7-19-10/h3-5,7,9H,1,6,8H2,2H3,(H,14,18)(H,15,16).
What are the key properties of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide?
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 324.43 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 51236570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).