(1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine

C55H64N16O4S3 — CID 160883121

IUPAC(1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCCO[C@@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1.CCO[C@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1.Nc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1
InChIInChI=1S/2C22H25N5O2S.C11H14N6S/c2*1-2-29-22(17-7-4-3-5-8-17)18(28)14-21-26-25-20(30-21)13-16-10-12-27(15-16)19-9-6-11-23-24-19;12-11-16-15-10(18-11)6-8-3-5-17(7-8)9-2-1-4-13-14-9/h2*3-9,11,16,22H,2,10,12-15H2,1H3;1-2,4,8H,3,5-7H2,(H2,12,16)/t16-,22+;16-,22-;8-/m000/s1
InChIKeySNHCLXUCADAPMM-UFVFIUPUSA-N
MW1109.43 g/mol
LogP7.55
Rot. Bonds21

About (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine

(1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 160883121) has the molecular formula C55H64N16O4S3 and a molecular weight of 1109.43 g/mol. Its IUPAC name is (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name(1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID160883121
Molecular FormulaC55H64N16O4S3
Molecular Weight1109.43 g/mol
Exact Mass1108.45
IUPAC Name(1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCCO[C@@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1.CCO[C@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1.Nc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1
InChIInChI=1S/2C22H25N5O2S.C11H14N6S/c2*1-2-29-22(17-7-4-3-5-8-17)18(28)14-21-26-25-20(30-21)13-16-10-12-27(15-16)19-9-6-11-23-24-19;12-11-16-15-10(18-11)6-8-3-5-17(7-8)9-2-1-4-13-14-9/h2*3-9,11,16,22H,2,10,12-15H2,1H3;1-2,4,8H,3,5-7H2,(H2,12,16)/t16-,22+;16-,22-;8-/m000/s1
InChIKeySNHCLXUCADAPMM-UFVFIUPUSA-N
XLogP7.55
TPSA243.02 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.43
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

(1S)-1-methoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 159442090
(1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 162131991
(1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 159859359
(1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
CID 160849463
(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 148943418
(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
1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 163920790
(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-pyridazin-3-ylpyrrolidin-3-yl]methanol
CID 130626069
(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 (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 160883121) is (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine is CCO[C@@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1.CCO[C@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1.Nc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1.
What is the InChIKey of (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is SNHCLXUCADAPMM-UFVFIUPUSA-N. The full InChI is InChI=1S/2C22H25N5O2S.C11H14N6S/c2*1-2-29-22(17-7-4-3-5-8-17)18(28)14-21-26-25-20(30-21)13-16-10-12-27(15-16)19-9-6-11-23-24-19;12-11-16-15-10(18-11)6-8-3-5-17(7-8)9-2-1-4-13-14-9/h2*3-9,11,16,22H,2,10,12-15H2,1H3;1-2,4,8H,3,5-7H2,(H2,12,16)/t16-,22+;16-,22-;8-/m000/s1.
What are the key properties of (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
(1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 1109.43 g/mol, XLogP of 7.55, 21 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 160883121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).