6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

C23H21N5O3S — CID 121407478

IUPAC6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESCOc1ccc(CCCOc2ccc(C(=O)Nc3nnc(-c4ccncc4)s3)cn2)cc1
InChIInChI=1S/C23H21N5O3S/c1-30-19-7-4-16(5-8-19)3-2-14-31-20-9-6-18(15-25-20)21(29)26-23-28-27-22(32-23)17-10-12-24-13-11-17/h4-13,15H,2-3,14H2,1H3,(H,26,28,29)
InChIKeyQNEBSEXFRJEYMT-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.27
Rot. Bonds9

About 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 121407478) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
PubChem CID121407478
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESCOc1ccc(CCCOc2ccc(C(=O)Nc3nnc(-c4ccncc4)s3)cn2)cc1
InChIInChI=1S/C23H21N5O3S/c1-30-19-7-4-16(5-8-19)3-2-14-31-20-9-6-18(15-25-20)21(29)26-23-28-27-22(32-23)17-10-12-24-13-11-17/h4-13,15H,2-3,14H2,1H3,(H,26,28,29)
InChIKeyQNEBSEXFRJEYMT-UHFFFAOYSA-N
XLogP4.27
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 121407478) is 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is COc1ccc(CCCOc2ccc(C(=O)Nc3nnc(-c4ccncc4)s3)cn2)cc1.
What is the InChIKey of 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is QNEBSEXFRJEYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-30-19-7-4-16(5-8-19)3-2-14-31-20-9-6-18(15-25-20)21(29)26-23-28-27-22(32-23)17-10-12-24-13-11-17/h4-13,15H,2-3,14H2,1H3,(H,26,28,29).
What are the key properties of 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methoxyphenyl)propoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121407478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).