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

C21H18N6O3S — CID 121407660

IUPAC3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1O[C@@H](C)c1cccnc1
InChIInChI=1S/C21H18N6O3S/c1-13(15-4-3-8-22-11-15)30-17-6-5-14(10-18(17)29-2)19(28)25-21-27-26-20(31-21)16-7-9-23-12-24-16/h3-13H,1-2H3,(H,25,27,28)/t13-/m0/s1
InChIKeyBRVJWOVOJGFIIC-ZDUSSCGKSA-N
MW434.48 g/mol
LogP3.79
Rot. Bonds7

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

3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407660) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407660
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1O[C@@H](C)c1cccnc1
InChIInChI=1S/C21H18N6O3S/c1-13(15-4-3-8-22-11-15)30-17-6-5-14(10-18(17)29-2)19(28)25-21-27-26-20(31-21)16-7-9-23-12-24-16/h3-13H,1-2H3,(H,25,27,28)/t13-/m0/s1
InChIKeyBRVJWOVOJGFIIC-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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Related Compounds

3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide
CID 121407622
3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide
CID 121407489
1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone
CID 160931970
4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407591
5-methyl-6-[(1S)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407627
3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407492
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1398313
6-[2-(dimethylamino)-1-phenylethoxy]-5-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407621
3-methoxy-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-4-propan-2-yloxybenzamide
CID 46511812
5-(methylamino)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407459
3,4-dimethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170799
N-[(S)-(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3,4-dimethoxybenzamide
CID 92500223

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407660) is 3-methoxy-4-[(1S)-1-pyridin-3-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-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1O[C@@H](C)c1cccnc1.
What is the InChIKey of 3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is BRVJWOVOJGFIIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-13(15-4-3-8-22-11-15)30-17-6-5-14(10-18(17)29-2)19(28)25-21-27-26-20(31-21)16-7-9-23-12-24-16/h3-13H,1-2H3,(H,25,27,28)/t13-/m0/s1.
What are the key properties of 3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-methoxy-4-[(1S)-1-pyridin-3-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-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).