N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide

C18H18N4O2S2 — CID 55882785

IUPACN-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
SMILESC=CCNc1nnc(SCc2cccc(C(=O)NCc3ccco3)c2)s1
InChIInChI=1S/C18H18N4O2S2/c1-2-8-19-17-21-22-18(26-17)25-12-13-5-3-6-14(10-13)16(23)20-11-15-7-4-9-24-15/h2-7,9-10H,1,8,11-12H2,(H,19,21)(H,20,23)
InChIKeyVZHLVNDVHWNQRC-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.95
Rot. Bonds9

About N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide

N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 55882785) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
PubChem CID55882785
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC NameN-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
SMILESC=CCNc1nnc(SCc2cccc(C(=O)NCc3ccco3)c2)s1
InChIInChI=1S/C18H18N4O2S2/c1-2-8-19-17-21-22-18(26-17)25-12-13-5-3-6-14(10-13)16(23)20-11-15-7-4-9-24-15/h2-7,9-10H,1,8,11-12H2,(H,19,21)(H,20,23)
InChIKeyVZHLVNDVHWNQRC-UHFFFAOYSA-N
XLogP3.95
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.95
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

methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 51289568
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51210249
N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 60529543
N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 26027276
N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277590
N-(furan-2-ylmethyl)-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 47061692
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51236570
N-(furan-2-ylmethyl)-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzamide
CID 111463790
[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005154
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 60529425
3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 55874639

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (CID 55882785) is N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is C=CCNc1nnc(SCc2cccc(C(=O)NCc3ccco3)c2)s1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is VZHLVNDVHWNQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-2-8-19-17-21-22-18(26-17)25-12-13-5-3-6-14(10-13)16(23)20-11-15-7-4-9-24-15/h2-7,9-10H,1,8,11-12H2,(H,19,21)(H,20,23).
What are the key properties of N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 386.50 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 55882785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).