N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide

C23H21N7O2S2 — CID 160989529

IUPACN-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
SMILESO=C(Cc1cccnc1)Cc1nnc(C/C=C/Cc2nnc(NC(=O)Cc3cccnc3)s2)s1
InChIInChI=1S/C23H21N7O2S2/c31-18(11-16-5-3-9-24-14-16)13-22-29-27-20(33-22)7-1-2-8-21-28-30-23(34-21)26-19(32)12-17-6-4-10-25-15-17/h1-6,9-10,14-15H,7-8,11-13H2,(H,26,30,32)/b2-1+
InChIKeyTUKZRDAJFJYXLA-OWOJBTEDSA-N
MW491.60 g/mol
LogP3.06
Rot. Bonds11

About N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide

N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide (PubChem CID 160989529) has the molecular formula C23H21N7O2S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
PubChem CID160989529
Molecular FormulaC23H21N7O2S2
Molecular Weight491.60 g/mol
Exact Mass491.12
IUPAC NameN-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
SMILESO=C(Cc1cccnc1)Cc1nnc(C/C=C/Cc2nnc(NC(=O)Cc3cccnc3)s2)s1
InChIInChI=1S/C23H21N7O2S2/c31-18(11-16-5-3-9-24-14-16)13-22-29-27-20(33-22)7-1-2-8-21-28-30-23(34-21)26-19(32)12-17-6-4-10-25-15-17/h1-6,9-10,14-15H,7-8,11-13H2,(H,26,30,32)/b2-1+
InChIKeyTUKZRDAJFJYXLA-OWOJBTEDSA-N
XLogP3.06
TPSA123.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide with MolForge

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Related Compounds

N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-ylacetamide
CID 139460837
N-[5-(cyclopropylmethyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide;N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-3-ylacetamide
CID 144630713
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
CID 45489482
(3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
CID 135188595
2-[2-[(2-pyridin-3-ylacetyl)amino]-1,3-thiazol-5-yl]acetic acid
CID 134384658
2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123521404
2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118211082
2-hydroxy-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
CID 146626394
3-oxo-N-phenyl-4-pyridin-3-ylbutanamide
CID 131865555
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
2-[2-[(2-pyridin-3-ylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62688977
N-(5-cyclohexyl-1,3-thiazol-2-yl)-2-pyridin-3-ylacetamide
CID 126803646

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide (CID 160989529) is N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide is O=C(Cc1cccnc1)Cc1nnc(C/C=C/Cc2nnc(NC(=O)Cc3cccnc3)s2)s1.
What is the InChIKey of N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide?
The InChIKey is TUKZRDAJFJYXLA-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H21N7O2S2/c31-18(11-16-5-3-9-24-14-16)13-22-29-27-20(33-22)7-1-2-8-21-28-30-23(34-21)26-19(32)12-17-6-4-10-25-15-17/h1-6,9-10,14-15H,7-8,11-13H2,(H,26,30,32)/b2-1+.
What are the key properties of N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide?
N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide has a molecular weight of 491.60 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-4-[5-(2-oxo-3-pyridin-3-ylpropyl)-1,3,4-thiadiazol-2-yl]but-2-enyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 160989529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).