N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide

C24H20N4O3S — CID 176555687

IUPACN-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESC=C/C=C(\C=C)OCC#Cc1nnc(NC(=O)c2ccncc2-c2ccccc2OC)s1
InChIInChI=1S/C24H20N4O3S/c1-4-9-17(5-2)31-15-8-12-22-27-28-24(32-22)26-23(29)19-13-14-25-16-20(19)18-10-6-7-11-21(18)30-3/h4-7,9-11,13-14,16H,1-2,15H2,3H3,(H,26,28,29)/b17-9+
InChIKeyKXETZRRGXZTAMF-RQZCQDPDSA-N
MW444.52 g/mol
LogP4.49
Rot. Bonds8

About N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide

N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 176555687) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
PubChem CID176555687
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESC=C/C=C(\C=C)OCC#Cc1nnc(NC(=O)c2ccncc2-c2ccccc2OC)s1
InChIInChI=1S/C24H20N4O3S/c1-4-9-17(5-2)31-15-8-12-22-27-28-24(32-22)26-23(29)19-13-14-25-16-20(19)18-10-6-7-11-21(18)30-3/h4-7,9-11,13-14,16H,1-2,15H2,3H3,(H,26,28,29)/b17-9+
InChIKeyKXETZRRGXZTAMF-RQZCQDPDSA-N
XLogP4.49
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-cyanophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 175679881
3-(2-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 176555695
N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 155353937
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane
CID 176555684
3-(2-methoxyphenyl)-N-[5-[(3-methylphenyl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 155733083
N-(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 168984844
N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide
CID 171490614
N-[5-[(5-bromo-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide
CID 155353663
3-(5-cyano-2-methoxyphenyl)-N-[5-[(1R,2R)-2-(4-cyanophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 171490618
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypyridine-4-carboxamide
CID 105064266
2-methoxy-N-[5-[2-[2-[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3112374
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-methoxy-5-(2-methoxyphenyl)pyridine-4-carboxamide
CID 155342632

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide (CID 176555687) is N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide is C=C/C=C(\C=C)OCC#Cc1nnc(NC(=O)c2ccncc2-c2ccccc2OC)s1.
What is the InChIKey of N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The InChIKey is KXETZRRGXZTAMF-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-4-9-17(5-2)31-15-8-12-22-27-28-24(32-22)26-23(29)19-13-14-25-16-20(19)18-10-6-7-11-21(18)30-3/h4-7,9-11,13-14,16H,1-2,15H2,3H3,(H,26,28,29)/b17-9+.
What are the key properties of N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 176555687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).