(2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide

C18H20N6O3S2 — CID 172589572

IUPAC(2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide
SMILESCO[C@@H](C(=O)Nc1nnc(O[C@@H]2CCN(c3cccnn3)C2)s1)c1ccc(C)s1
InChIInChI=1S/C18H20N6O3S2/c1-11-5-6-13(28-11)15(26-2)16(25)20-17-22-23-18(29-17)27-12-7-9-24(10-12)14-4-3-8-19-21-14/h3-6,8,12,15H,7,9-10H2,1-2H3,(H,20,22,25)/t12-,15-/m1/s1
InChIKeyHXKGPBSLNHNAAM-IUODEOHRSA-N
MW432.53 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide

(2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 172589572) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID172589572
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Name(2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide
SMILESCO[C@@H](C(=O)Nc1nnc(O[C@@H]2CCN(c3cccnn3)C2)s1)c1ccc(C)s1
InChIInChI=1S/C18H20N6O3S2/c1-11-5-6-13(28-11)15(26-2)16(25)20-17-22-23-18(29-17)27-12-7-9-24(10-12)14-4-3-8-19-21-14/h3-6,8,12,15H,7,9-10H2,1-2H3,(H,20,22,25)/t12-,15-/m1/s1
InChIKeyHXKGPBSLNHNAAM-IUODEOHRSA-N
XLogP2.68
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen
CID 172589644
N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide
CID 172589687
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 154584195
(2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
CID 172589559
(2R)-2-ethoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118542694
(2S)-2-ethoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118554607
(2R)-3-methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
CID 129161508
(2R)-2-(3,5-dimethoxyphenyl)-2-ethoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161450
(2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
CID 163204261
(1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 159234974
2-phenyl-N-[5-[(3S)-3-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118988617
(2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 156907830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide (CID 172589572) is (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide is CO[C@@H](C(=O)Nc1nnc(O[C@@H]2CCN(c3cccnn3)C2)s1)c1ccc(C)s1.
What is the InChIKey of (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HXKGPBSLNHNAAM-IUODEOHRSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-11-5-6-13(28-11)15(26-2)16(25)20-17-22-23-18(29-17)27-12-7-9-24(10-12)14-4-3-8-19-21-14/h3-6,8,12,15H,7,9-10H2,1-2H3,(H,20,22,25)/t12-,15-/m1/s1.
What are the key properties of (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide?
(2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 432.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-2-(5-methylthiophen-2-yl)-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 172589572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).