3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C21H17N5O3S — CID 121407495

IUPAC3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1OCc1ccccc1
InChIInChI=1S/C21H17N5O3S/c1-28-18-11-15(7-8-17(18)29-12-14-5-3-2-4-6-14)19(27)24-21-26-25-20(30-21)16-9-10-22-13-23-16/h2-11,13H,12H2,1H3,(H,24,26,27)
InChIKeyKXFNSWNIOWYOGU-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.84
Rot. Bonds7

About 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407495) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407495
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1OCc1ccccc1
InChIInChI=1S/C21H17N5O3S/c1-28-18-11-15(7-8-17(18)29-12-14-5-3-2-4-6-14)19(27)24-21-26-25-20(30-21)16-9-10-22-13-23-16/h2-11,13H,12H2,1H3,(H,24,26,27)
InChIKeyKXFNSWNIOWYOGU-UHFFFAOYSA-N
XLogP3.84
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407495) is 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1OCc1ccccc1.
What is the InChIKey of 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is KXFNSWNIOWYOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-28-18-11-15(7-8-17(18)29-12-14-5-3-2-4-6-14)19(27)24-21-26-25-20(30-21)16-9-10-22-13-23-16/h2-11,13H,12H2,1H3,(H,24,26,27).
What are the key properties of 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 419.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-phenylmethoxy-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).