[4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate

C25H25N7O4S2 — CID 127049683

IUPAC[4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccnc4)s3)s2)cc1
InChIInChI=1S/C25H25N7O4S2/c1-16(33)36-19-10-8-17(9-11-19)13-20(34)27-24-31-29-22(37-24)6-2-3-7-23-30-32-25(38-23)28-21(35)14-18-5-4-12-26-15-18/h4-5,8-12,15H,2-3,6-7,13-14H2,1H3,(H,27,31,34)(H,28,32,35)
InChIKeyJUKPXKHHNLLEIZ-UHFFFAOYSA-N
MW551.65 g/mol
LogP3.64
Rot. Bonds12

About [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate

[4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate (PubChem CID 127049683) has the molecular formula C25H25N7O4S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate
PubChem CID127049683
Molecular FormulaC25H25N7O4S2
Molecular Weight551.65 g/mol
Exact Mass551.14
IUPAC Name[4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccnc4)s3)s2)cc1
InChIInChI=1S/C25H25N7O4S2/c1-16(33)36-19-10-8-17(9-11-19)13-20(34)27-24-31-29-22(37-24)6-2-3-7-23-30-32-25(38-23)28-21(35)14-18-5-4-12-26-15-18/h4-5,8-12,15H,2-3,6-7,13-14H2,1H3,(H,27,31,34)(H,28,32,35)
InChIKeyJUKPXKHHNLLEIZ-UHFFFAOYSA-N
XLogP3.64
TPSA148.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate with MolForge

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Related Compounds

N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 860547
N-Ethyl-2-(2-methoxy-phenyl)-N-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 1451796
N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 3212762
2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 127049685
2-(3-methoxyphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 60097478
2-(3-methoxyphenyl)-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982615
US10130619, Example 168
CID 121407609
US11306081, Example 097
CID 156361594
US11306081, Example 090
CID 156361595
N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 9551383
3-methoxy-N-[5-(4-pyridinyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 743990
US10130619, Example 180
CID 121407478

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate?
The IUPAC name of [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate (CID 127049683) is [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate.
What is the SMILES notation for [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate?
The canonical SMILES for [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate is CC(=O)Oc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccnc4)s3)s2)cc1.
What is the InChIKey of [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate?
The InChIKey is JUKPXKHHNLLEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S2/c1-16(33)36-19-10-8-17(9-11-19)13-20(34)27-24-31-29-22(37-24)6-2-3-7-23-30-32-25(38-23)28-21(35)14-18-5-4-12-26-15-18/h4-5,8-12,15H,2-3,6-7,13-14H2,1H3,(H,27,31,34)(H,28,32,35).
What are the key properties of [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate?
[4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate has a molecular weight of 551.65 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl] acetate is sourced from PubChem (CID 127049683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).