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

C18H18N4O5S2 — CID 24892370

IUPACN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c(OC)c1
InChIInChI=1S/C18H18N4O5S2/c1-25-11-5-6-13(14(8-11)26-2)16(24)20-17-21-22-18(29-17)28-10-15(23)19-9-12-4-3-7-27-12/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyIIMKLYZPCPBVJO-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.81
Rot. Bonds9

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

N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (PubChem CID 24892370) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
PubChem CID24892370
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC NameN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c(OC)c1
InChIInChI=1S/C18H18N4O5S2/c1-25-11-5-6-13(14(8-11)26-2)16(24)20-17-21-22-18(29-17)28-10-15(23)19-9-12-4-3-7-27-12/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyIIMKLYZPCPBVJO-UHFFFAOYSA-N
XLogP2.81
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (CID 24892370) is N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c(OC)c1.
What is the InChIKey of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is IIMKLYZPCPBVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-25-11-5-6-13(14(8-11)26-2)16(24)20-17-21-22-18(29-17)28-10-15(23)19-9-12-4-3-7-27-12/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,21,24).
What are the key properties of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 434.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 24892370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).