N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide

C19H19ClN6O3S — CID 172589687

IUPACN-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide
SMILESCOC(C(=O)Nc1nnc(O[C@@H]2CCN(c3ccc(Cl)nn3)C2)s1)c1ccccc1
InChIInChI=1S/C19H19ClN6O3S/c1-28-16(12-5-3-2-4-6-12)17(27)21-18-24-25-19(30-18)29-13-9-10-26(11-13)15-8-7-14(20)22-23-15/h2-8,13,16H,9-11H2,1H3,(H,21,24,27)/t13-,16?/m1/s1
InChIKeyLTYNGBQDCBYZKU-JBZHPUCOSA-N
MW446.92 g/mol
LogP2.97
Rot. Bonds7

About N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide

N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide (PubChem CID 172589687) has the molecular formula C19H19ClN6O3S and a molecular weight of 446.92 g/mol. Its IUPAC name is N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide
PubChem CID172589687
Molecular FormulaC19H19ClN6O3S
Molecular Weight446.92 g/mol
Exact Mass446.09
IUPAC NameN-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide
SMILESCOC(C(=O)Nc1nnc(O[C@@H]2CCN(c3ccc(Cl)nn3)C2)s1)c1ccccc1
InChIInChI=1S/C19H19ClN6O3S/c1-28-16(12-5-3-2-4-6-12)17(27)21-18-24-25-19(30-18)29-13-9-10-26(11-13)15-8-7-14(20)22-23-15/h2-8,13,16H,9-11H2,1H3,(H,21,24,27)/t13-,16?/m1/s1
InChIKeyLTYNGBQDCBYZKU-JBZHPUCOSA-N
XLogP2.97
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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
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
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
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129199691
2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 123401266
(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
(2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide
CID 163204263
(3R)-1-(6-chloropyridazin-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 51983350
(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)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 134302619
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide?
The IUPAC name of N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide (CID 172589687) is N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide?
The canonical SMILES for N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide is COC(C(=O)Nc1nnc(O[C@@H]2CCN(c3ccc(Cl)nn3)C2)s1)c1ccccc1.
What is the InChIKey of N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide?
The InChIKey is LTYNGBQDCBYZKU-JBZHPUCOSA-N. The full InChI is InChI=1S/C19H19ClN6O3S/c1-28-16(12-5-3-2-4-6-12)17(27)21-18-24-25-19(30-18)29-13-9-10-26(11-13)15-8-7-14(20)22-23-15/h2-8,13,16H,9-11H2,1H3,(H,21,24,27)/t13-,16?/m1/s1.
What are the key properties of N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide?
N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide has a molecular weight of 446.92 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 172589687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).