2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide

C20H18N8O3S — CID 146527286

IUPAC2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=CNc1ccc(N2CCC(c3nnc(NC(=O)Cc4noc5ccccc45)s3)C2)nn1
InChIInChI=1S/C20H18N8O3S/c29-11-21-16-5-6-17(24-23-16)28-8-7-12(10-28)19-25-26-20(32-19)22-18(30)9-14-13-3-1-2-4-15(13)31-27-14/h1-6,11-12H,7-10H2,(H,21,23,29)(H,22,26,30)
InChIKeyNRSHOEIBXPITHA-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.21
Rot. Bonds7

About 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide

2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 146527286) has the molecular formula C20H18N8O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID146527286
Molecular FormulaC20H18N8O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=CNc1ccc(N2CCC(c3nnc(NC(=O)Cc4noc5ccccc45)s3)C2)nn1
InChIInChI=1S/C20H18N8O3S/c29-11-21-16-5-6-17(24-23-16)28-8-7-12(10-28)19-25-26-20(32-19)22-18(30)9-14-13-3-1-2-4-15(13)31-27-14/h1-6,11-12H,7-10H2,(H,21,23,29)(H,22,26,30)
InChIKeyNRSHOEIBXPITHA-UHFFFAOYSA-N
XLogP2.21
TPSA139.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[5-[1-[6-(methylamino)pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 144878488
2-(2-chlorophenyl)-N-[6-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]acetamide
CID 155072515
2-(1,2-benzoxazol-3-yl)-N-[5-(2-morpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 157013975
N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 137441130
2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51218031
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-ylacetamide
CID 8503008
2-(1,2-benzoxazol-3-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18203902
N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide
CID 134297348
2-(1,2-benzoxazol-3-yl)-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50944530
2-(1,2-benzoxazol-3-yl)-N-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)acetamide
CID 126779890
2-(1,2-benzoxazol-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32605703
(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979692

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 146527286) is 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide is O=CNc1ccc(N2CCC(c3nnc(NC(=O)Cc4noc5ccccc45)s3)C2)nn1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is NRSHOEIBXPITHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O3S/c29-11-21-16-5-6-17(24-23-16)28-8-7-12(10-28)19-25-26-20(32-19)22-18(30)9-14-13-3-1-2-4-15(13)31-27-14/h1-6,11-12H,7-10H2,(H,21,23,29)(H,22,26,30).
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 450.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-[5-[1-(6-formamidopyridazin-3-yl)pyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 146527286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).