(2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide

C19H21N7OS — CID 155563391

IUPAC(2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1
InChIInChI=1S/C19H21N7OS/c1-13(14-6-3-2-4-7-14)17(27)22-19-25-24-18(28-19)21-15-9-11-26(12-15)16-8-5-10-20-23-16/h2-8,10,13,15H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t13-,15+/m0/s1
InChIKeyCSNOMEYXRFRNOF-DZGCQCFKSA-N
MW395.49 g/mol
LogP2.76
Rot. Bonds6

About (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide

(2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 155563391) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID155563391
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name(2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1
InChIInChI=1S/C19H21N7OS/c1-13(14-6-3-2-4-7-14)17(27)22-19-25-24-18(28-19)21-15-9-11-26(12-15)16-8-5-10-20-23-16/h2-8,10,13,15H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t13-,15+/m0/s1
InChIKeyCSNOMEYXRFRNOF-DZGCQCFKSA-N
XLogP2.76
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (CID 155563391) is (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is C[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is CSNOMEYXRFRNOF-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-13(14-6-3-2-4-7-14)17(27)22-19-25-24-18(28-19)21-15-9-11-26(12-15)16-8-5-10-20-23-16/h2-8,10,13,15H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t13-,15+/m0/s1.
What are the key properties of (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
(2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 395.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 155563391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).