(3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one

C22H26N6O2S — CID 162203692

IUPAC(3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one
SMILESCOC[C@H](C(=O)Cc1nnc(N[C@@H]2CCN(c3ccc(C)nn3)C2)s1)c1ccccc1
InChIInChI=1S/C22H26N6O2S/c1-15-8-9-20(25-24-15)28-11-10-17(13-28)23-22-27-26-21(31-22)12-19(29)18(14-30-2)16-6-4-3-5-7-16/h3-9,17-18H,10-14H2,1-2H3,(H,23,27)/t17-,18+/m1/s1
InChIKeyAZKVGMUHEINBIN-MSOLQXFVSA-N
MW438.56 g/mol
LogP2.87
Rot. Bonds9

About (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one

(3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one (PubChem CID 162203692) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one.

Molecular Properties

Compound Name(3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one
PubChem CID162203692
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name(3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one
SMILESCOC[C@H](C(=O)Cc1nnc(N[C@@H]2CCN(c3ccc(C)nn3)C2)s1)c1ccccc1
InChIInChI=1S/C22H26N6O2S/c1-15-8-9-20(25-24-15)28-11-10-17(13-28)23-22-27-26-21(31-22)12-19(29)18(14-30-2)16-6-4-3-5-7-16/h3-9,17-18H,10-14H2,1-2H3,(H,23,27)/t17-,18+/m1/s1
InChIKeyAZKVGMUHEINBIN-MSOLQXFVSA-N
XLogP2.87
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(2R)-3-methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
CID 129161508
(1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-yl)phenyl]-3-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one;(1R)-1-methoxy-1-[3-(3-methoxyazetidin-1-yl)phenyl]-3-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one;2-N-[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
CID 161327488
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
(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
(1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 161346031
[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]carbamic acid
CID 129161486
(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-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-2-phenylacetamide
CID 98761227
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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one?
The IUPAC name of (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one (CID 162203692) is (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one.
What is the SMILES notation for (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one?
The canonical SMILES for (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one is COC[C@H](C(=O)Cc1nnc(N[C@@H]2CCN(c3ccc(C)nn3)C2)s1)c1ccccc1.
What is the InChIKey of (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one?
The InChIKey is AZKVGMUHEINBIN-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-15-8-9-20(25-24-15)28-11-10-17(13-28)23-22-27-26-21(31-22)12-19(29)18(14-30-2)16-6-4-3-5-7-16/h3-9,17-18H,10-14H2,1-2H3,(H,23,27)/t17-,18+/m1/s1.
What are the key properties of (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one?
(3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one has a molecular weight of 438.56 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one is sourced from PubChem (CID 162203692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).