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

C24H24N6O3S2 — CID 118657427

IUPACN-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(O)cc3)s2)s1
InChIInChI=1S/C24H24N6O3S2/c31-18-12-10-17(11-13-18)15-20(33)26-24-30-28-22(35-24)9-5-4-8-21-27-29-23(34-21)25-19(32)14-16-6-2-1-3-7-16/h1-3,6-7,10-13,31H,4-5,8-9,14-15H2,(H,25,29,32)(H,26,30,33)
InChIKeyLXYWKCMDZVEECE-UHFFFAOYSA-N
MW508.63 g/mol
LogP4.02
Rot. Bonds11

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

N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 118657427) has the molecular formula C24H24N6O3S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID118657427
Molecular FormulaC24H24N6O3S2
Molecular Weight508.63 g/mol
Exact Mass508.14
IUPAC NameN-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(O)cc3)s2)s1
InChIInChI=1S/C24H24N6O3S2/c31-18-12-10-17(11-13-18)15-20(33)26-24-30-28-22(35-24)9-5-4-8-21-27-29-23(34-21)25-19(32)14-16-6-2-1-3-7-16/h1-3,6-7,10-13,31H,4-5,8-9,14-15H2,(H,25,29,32)(H,26,30,33)
InChIKeyLXYWKCMDZVEECE-UHFFFAOYSA-N
XLogP4.02
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.02
H-Bond Donors ≤ 53
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-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 118657427) is N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(O)cc3)s2)s1.
What is the InChIKey of N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is LXYWKCMDZVEECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S2/c31-18-12-10-17(11-13-18)15-20(33)26-24-30-28-22(35-24)9-5-4-8-21-27-29-23(34-21)25-19(32)14-16-6-2-1-3-7-16/h1-3,6-7,10-13,31H,4-5,8-9,14-15H2,(H,25,29,32)(H,26,30,33).
What are the key properties of N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 508.63 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[5-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 118657427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).