2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C28H32N6O6S2 — CID 74982533

IUPAC2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(OC)c4OC)s3)s2)c1OC
InChIInChI=1S/C28H32N6O6S2/c1-37-19-11-7-9-17(25(19)39-3)15-21(35)29-27-33-31-23(41-27)13-5-6-14-24-32-34-28(42-24)30-22(36)16-18-10-8-12-20(38-2)26(18)40-4/h7-12H,5-6,13-16H2,1-4H3,(H,29,33,35)(H,30,34,36)
InChIKeyGGVXLDVDQZTEKP-UHFFFAOYSA-N
MW612.73 g/mol
LogP4.35
Rot. Bonds15

About 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982533) has the molecular formula C28H32N6O6S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID74982533
Molecular FormulaC28H32N6O6S2
Molecular Weight612.73 g/mol
Exact Mass612.18
IUPAC Name2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(OC)c4OC)s3)s2)c1OC
InChIInChI=1S/C28H32N6O6S2/c1-37-19-11-7-9-17(25(19)39-3)15-21(35)29-27-33-31-23(41-27)13-5-6-14-24-32-34-28(42-24)30-22(36)16-18-10-8-12-20(38-2)26(18)40-4/h7-12H,5-6,13-16H2,1-4H3,(H,29,33,35)(H,30,34,36)
InChIKeyGGVXLDVDQZTEKP-UHFFFAOYSA-N
XLogP4.35
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982533) is 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(OC)c4OC)s3)s2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GGVXLDVDQZTEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6S2/c1-37-19-11-7-9-17(25(19)39-3)15-21(35)29-27-33-31-23(41-27)13-5-6-14-24-32-34-28(42-24)30-22(36)16-18-10-8-12-20(38-2)26(18)40-4/h7-12H,5-6,13-16H2,1-4H3,(H,29,33,35)(H,30,34,36).
What are the key properties of 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 612.73 g/mol, XLogP of 4.35, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-N-[5-[4-[5-[[2-(2,3-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).