(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

C32H37N11O2S2 — CID 159442090

IUPAC(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
SMILESCO[C@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1.Nc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1
InChIInChI=1S/C21H23N5O2S.C11H14N6S/c1-28-21(16-6-3-2-4-7-16)17(27)13-20-25-24-19(29-20)12-15-9-11-26(14-15)18-8-5-10-22-23-18;12-11-16-15-10(18-11)6-8-3-5-17(7-8)9-2-1-4-13-14-9/h2-8,10,15,21H,9,11-14H2,1H3;1-2,4,8H,3,5-7H2,(H2,12,16)/t15-,21-;8-/m00/s1
InChIKeyLSHJYAUSFLAIEG-ZMUYEHDCSA-N
MW671.86 g/mol
LogP3.88
Rot. Bonds11

About (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

(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 (PubChem CID 159442090) has the molecular formula C32H37N11O2S2 and a molecular weight of 671.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159442090
Molecular FormulaC32H37N11O2S2
Molecular Weight671.86 g/mol
Exact Mass671.26
IUPAC Name(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
SMILESCO[C@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1.Nc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1
InChIInChI=1S/C21H23N5O2S.C11H14N6S/c1-28-21(16-6-3-2-4-7-16)17(27)13-20-25-24-19(29-20)12-15-9-11-26(14-15)18-8-5-10-22-23-18;12-11-16-15-10(18-11)6-8-3-5-17(7-8)9-2-1-4-13-14-9/h2-8,10,15,21H,9,11-14H2,1H3;1-2,4,8H,3,5-7H2,(H2,12,16)/t15-,21-;8-/m00/s1
InChIKeyLSHJYAUSFLAIEG-ZMUYEHDCSA-N
XLogP3.88
TPSA161.92 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Related Compounds

(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
(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
1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 163920790
(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
(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
(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
(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
[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]methanol
CID 130626069
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[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 (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?
The InChIKey is LSHJYAUSFLAIEG-ZMUYEHDCSA-N. The full InChI is InChI=1S/C21H23N5O2S.C11H14N6S/c1-28-21(16-6-3-2-4-7-16)17(27)13-20-25-24-19(29-20)12-15-9-11-26(14-15)18-8-5-10-22-23-18;12-11-16-15-10(18-11)6-8-3-5-17(7-8)9-2-1-4-13-14-9/h2-8,10,15,21H,9,11-14H2,1H3;1-2,4,8H,3,5-7H2,(H2,12,16)/t15-,21-;8-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 671.86 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159442090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).