N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide

C24H25FN4O2S — CID 55637955

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)NC1CCCc2c1cnn2Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2S/c25-18-9-11-19(12-10-18)27-23(30)15-32-16-24(31)28-21-7-4-8-22-20(21)13-26-29(22)14-17-5-2-1-3-6-17/h1-3,5-6,9-13,21H,4,7-8,14-16H2,(H,27,30)(H,28,31)
InChIKeyLBUSDQFCAYBNBW-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.94
Rot. Bonds8

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 55637955) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID55637955
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)NC1CCCc2c1cnn2Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2S/c25-18-9-11-19(12-10-18)27-23(30)15-32-16-24(31)28-21-7-4-8-22-20(21)13-26-29(22)14-17-5-2-1-3-6-17/h1-3,5-6,9-13,21H,4,7-8,14-16H2,(H,27,30)(H,28,31)
InChIKeyLBUSDQFCAYBNBW-UHFFFAOYSA-N
XLogP3.94
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55622399
1-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methylphenyl)urea
CID 51939747
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 55622247
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55624911
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
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)-3-(6-oxopiperidin-2-yl)propanamide
CID 167746657
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 86989860
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
CID 42957312
1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide (CID 55637955) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide is O=C(CSCC(=O)NC1CCCc2c1cnn2Cc1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is LBUSDQFCAYBNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c25-18-9-11-19(12-10-18)27-23(30)15-32-16-24(31)28-21-7-4-8-22-20(21)13-26-29(22)14-17-5-2-1-3-6-17/h1-3,5-6,9-13,21H,4,7-8,14-16H2,(H,27,30)(H,28,31).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 452.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 55637955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).