3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide

C22H23N5O2S — CID 16671433

IUPAC3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide
SMILESCC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)CCn1cnc2ccccc21
InChIInChI=1S/C22H23N5O2S/c1-2-16(14-27-22(29)10-9-18(25-27)20-8-5-13-30-20)24-21(28)11-12-26-15-23-17-6-3-4-7-19(17)26/h3-10,13,15-16H,2,11-12,14H2,1H3,(H,24,28)/t16-/m1/s1
InChIKeyHWMFUPYVOPCQFU-MRXNPFEDSA-N
MW421.53 g/mol
LogP3.31
Rot. Bonds8

About 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide

3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide (PubChem CID 16671433) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide
PubChem CID16671433
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide
SMILESCC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)CCn1cnc2ccccc21
InChIInChI=1S/C22H23N5O2S/c1-2-16(14-27-22(29)10-9-18(25-27)20-8-5-13-30-20)24-21(28)11-12-26-15-23-17-6-3-4-7-19(17)26/h3-10,13,15-16H,2,11-12,14H2,1H3,(H,24,28)/t16-/m1/s1
InChIKeyHWMFUPYVOPCQFU-MRXNPFEDSA-N
XLogP3.31
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]acetamide
CID 16671380
N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 95791748
N-(1-aminohexan-2-yl)-3-(benzimidazol-1-yl)propanamide;dihydrochloride
CID 119665891
methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate
CID 60675736
3-(benzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 60554892
N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]acetamide
CID 121034554
3-(benzimidazol-1-yl)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)propanamide
CID 122230767
3-(benzimidazol-1-yl)-N-[1-(4-ethylphenyl)ethyl]propanamide
CID 134012965
methyl 2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetate
CID 51043067
2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7443510
3-(benzimidazol-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 86909345
2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide
CID 95791753

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide (CID 16671433) is 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide is CC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)CCn1cnc2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide?
The InChIKey is HWMFUPYVOPCQFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-16(14-27-22(29)10-9-18(25-27)20-8-5-13-30-20)24-21(28)11-12-26-15-23-17-6-3-4-7-19(17)26/h3-10,13,15-16H,2,11-12,14H2,1H3,(H,24,28)/t16-/m1/s1.
What are the key properties of 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide?
3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide has a molecular weight of 421.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide is sourced from PubChem (CID 16671433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).