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

C21H18N6O3S — CID 121407550

IUPAC3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1O[C@@H](C)c1ccccn1
InChIInChI=1S/C21H18N6O3S/c1-13(15-5-3-4-9-23-15)30-17-7-6-14(11-18(17)29-2)19(28)25-21-27-26-20(31-21)16-8-10-22-12-24-16/h3-13H,1-2H3,(H,25,27,28)/t13-/m0/s1
InChIKeyYPEPONKCAVIKFY-ZDUSSCGKSA-N
MW434.48 g/mol
LogP3.79
Rot. Bonds7

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

3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407550) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407550
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1O[C@@H](C)c1ccccn1
InChIInChI=1S/C21H18N6O3S/c1-13(15-5-3-4-9-23-15)30-17-7-6-14(11-18(17)29-2)19(28)25-21-27-26-20(31-21)16-8-10-22-12-24-16/h3-13H,1-2H3,(H,25,27,28)/t13-/m0/s1
InChIKeyYPEPONKCAVIKFY-ZDUSSCGKSA-N
XLogP3.79
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407550) is 3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1O[C@@H](C)c1ccccn1.
What is the InChIKey of 3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is YPEPONKCAVIKFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-13(15-5-3-4-9-23-15)30-17-7-6-14(11-18(17)29-2)19(28)25-21-27-26-20(31-21)16-8-10-22-12-24-16/h3-13H,1-2H3,(H,25,27,28)/t13-/m0/s1.
What are the key properties of 3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 434.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1S)-1-pyridin-2-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).