N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide

C18H20N8OS — CID 155520395

IUPACN-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide
SMILESNc1nnc(N[C@@H]2CCN(c3ccc(NC(=O)Cc4ccccc4)nn3)C2)s1
InChIInChI=1S/C18H20N8OS/c19-17-24-25-18(28-17)20-13-8-9-26(11-13)15-7-6-14(22-23-15)21-16(27)10-12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H2,19,24)(H,20,25)(H,21,22,27)/t13-/m1/s1
InChIKeyMWHBKHKZJGBFTJ-CYBMUJFWSA-N
MW396.48 g/mol
LogP1.78
Rot. Bonds6

About N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 155520395) has the molecular formula C18H20N8OS and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID155520395
Molecular FormulaC18H20N8OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC NameN-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide
SMILESNc1nnc(N[C@@H]2CCN(c3ccc(NC(=O)Cc4ccccc4)nn3)C2)s1
InChIInChI=1S/C18H20N8OS/c19-17-24-25-18(28-17)20-13-8-9-26(11-13)15-7-6-14(22-23-15)21-16(27)10-12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H2,19,24)(H,20,25)(H,21,22,27)/t13-/m1/s1
InChIKeyMWHBKHKZJGBFTJ-CYBMUJFWSA-N
XLogP1.78
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide (CID 155520395) is N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide is Nc1nnc(N[C@@H]2CCN(c3ccc(NC(=O)Cc4ccccc4)nn3)C2)s1.
What is the InChIKey of N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is MWHBKHKZJGBFTJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N8OS/c19-17-24-25-18(28-17)20-13-8-9-26(11-13)15-7-6-14(22-23-15)21-16(27)10-12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H2,19,24)(H,20,25)(H,21,22,27)/t13-/m1/s1.
What are the key properties of N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 396.48 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 155520395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).