N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C22H20FN5OS — CID 78903546

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C22H20FN5OS/c23-14-9-15(20-18(10-14)26-22(30)27-20)21(29)25-17-7-4-8-19-16(17)11-24-28(19)12-13-5-2-1-3-6-13/h1-3,5-6,9-11,17H,4,7-8,12H2,(H,25,29)(H2,26,27,30)
InChIKeyIQMWZRUITGWDGV-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.42
Rot. Bonds4

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78903546) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78903546
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C22H20FN5OS/c23-14-9-15(20-18(10-14)26-22(30)27-20)21(29)25-17-7-4-8-19-16(17)11-24-28(19)12-13-5-2-1-3-6-13/h1-3,5-6,9-11,17H,4,7-8,12H2,(H,25,29)(H2,26,27,30)
InChIKeyIQMWZRUITGWDGV-UHFFFAOYSA-N
XLogP4.42
TPSA78.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide
CID 31899002
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
CID 42957312
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-hydroxy-5-methylbenzamide
CID 46416483
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-chloro-1-propan-2-ylpyrazole-4-carboxamide
CID 167848496
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-5-carboxamide
CID 94241603
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 55622374
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55637955
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(2-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 55637295
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dimethylamino)benzamide
CID 51939181

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78903546) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(NC1CCCc2c1cnn2Cc1ccccc1)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is IQMWZRUITGWDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c23-14-9-15(20-18(10-14)26-22(30)27-20)21(29)25-17-7-4-8-19-16(17)11-24-28(19)12-13-5-2-1-3-6-13/h1-3,5-6,9-11,17H,4,7-8,12H2,(H,25,29)(H2,26,27,30).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78903546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).