3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C20H18N6O3S — CID 121407579

IUPAC3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OCc1ccn(C)n1
InChIInChI=1S/C20H18N6O3S/c1-26-10-7-15(25-26)12-29-16-4-3-14(11-17(16)28-2)18(27)22-20-24-23-19(30-20)13-5-8-21-9-6-13/h3-11H,12H2,1-2H3,(H,22,24,27)
InChIKeyFJBFTQJJNCLQKK-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.17
Rot. Bonds7

About 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407579) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407579
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OCc1ccn(C)n1
InChIInChI=1S/C20H18N6O3S/c1-26-10-7-15(25-26)12-29-16-4-3-14(11-17(16)28-2)18(27)22-20-24-23-19(30-20)13-5-8-21-9-6-13/h3-11H,12H2,1-2H3,(H,22,24,27)
InChIKeyFJBFTQJJNCLQKK-UHFFFAOYSA-N
XLogP3.17
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407579) is 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OCc1ccn(C)n1.
What is the InChIKey of 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is FJBFTQJJNCLQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-26-10-7-15(25-26)12-29-16-4-3-14(11-17(16)28-2)18(27)22-20-24-23-19(30-20)13-5-8-21-9-6-13/h3-11H,12H2,1-2H3,(H,22,24,27).
What are the key properties of 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 422.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1-methylpyrazol-3-yl)methoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).