N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C12H20N4O4S3 — CID 4831512

IUPACN-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOCCNC(=O)CSc1nnc(SCC(=O)NCCOC)s1
InChIInChI=1S/C12H20N4O4S3/c1-19-5-3-13-9(17)7-21-11-15-16-12(23-11)22-8-10(18)14-4-6-20-2/h3-8H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyODTOZFFYZUKAIO-UHFFFAOYSA-N
MW380.52 g/mol
LogP0.25
Rot. Bonds12

About N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4831512) has the molecular formula C12H20N4O4S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID4831512
Molecular FormulaC12H20N4O4S3
Molecular Weight380.52 g/mol
Exact Mass380.06
IUPAC NameN-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOCCNC(=O)CSc1nnc(SCC(=O)NCCOC)s1
InChIInChI=1S/C12H20N4O4S3/c1-19-5-3-13-9(17)7-21-11-15-16-12(23-11)22-8-10(18)14-4-6-20-2/h3-8H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyODTOZFFYZUKAIO-UHFFFAOYSA-N
XLogP0.25
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 4831512) is N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COCCNC(=O)CSc1nnc(SCC(=O)NCCOC)s1.
What is the InChIKey of N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ODTOZFFYZUKAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S3/c1-19-5-3-13-9(17)7-21-11-15-16-12(23-11)22-8-10(18)14-4-6-20-2/h3-8H2,1-2H3,(H,13,17)(H,14,18).
What are the key properties of N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 380.52 g/mol, XLogP of 0.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4831512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).