3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C23H20N4O3S — CID 121407532

IUPAC3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OCCc1ccccc1
InChIInChI=1S/C23H20N4O3S/c1-29-20-15-18(7-8-19(20)30-14-11-16-5-3-2-4-6-16)21(28)25-23-27-26-22(31-23)17-9-12-24-13-10-17/h2-10,12-13,15H,11,14H2,1H3,(H,25,27,28)
InChIKeyJCGLFSJYRMBCBZ-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.48
Rot. Bonds8

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

3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407532) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407532
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OCCc1ccccc1
InChIInChI=1S/C23H20N4O3S/c1-29-20-15-18(7-8-19(20)30-14-11-16-5-3-2-4-6-16)21(28)25-23-27-26-22(31-23)17-9-12-24-13-10-17/h2-10,12-13,15H,11,14H2,1H3,(H,25,27,28)
InChIKeyJCGLFSJYRMBCBZ-UHFFFAOYSA-N
XLogP4.48
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407532) is 3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1OCCc1ccccc1.
What is the InChIKey of 3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is JCGLFSJYRMBCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-29-20-15-18(7-8-19(20)30-14-11-16-5-3-2-4-6-16)21(28)25-23-27-26-22(31-23)17-9-12-24-13-10-17/h2-10,12-13,15H,11,14H2,1H3,(H,25,27,28).
What are the key properties of 3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 432.51 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).