3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C18H22N4O5S2 — CID 18561284

IUPAC3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1
InChIInChI=1S/C18H22N4O5S2/c1-25-13-6-11(7-14(8-13)26-2)16(24)20-17-21-22-18(29-17)28-10-15(23)19-9-12-4-3-5-27-12/h6-8,12H,3-5,9-10H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyCNMSLADRXCOUAI-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.19
Rot. Bonds9

About 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18561284) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID18561284
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Name3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1
InChIInChI=1S/C18H22N4O5S2/c1-25-13-6-11(7-14(8-13)26-2)16(24)20-17-21-22-18(29-17)28-10-15(23)19-9-12-4-3-5-27-12/h6-8,12H,3-5,9-10H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyCNMSLADRXCOUAI-UHFFFAOYSA-N
XLogP2.19
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.19
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 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 18561284) is 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is CNMSLADRXCOUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-25-13-6-11(7-14(8-13)26-2)16(24)20-17-21-22-18(29-17)28-10-15(23)19-9-12-4-3-5-27-12/h6-8,12H,3-5,9-10H2,1-2H3,(H,19,23)(H,20,21,24).
What are the key properties of 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 438.53 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18561284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).