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

C26H30N4O2S — CID 55622399

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NC2CCCc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C26H30N4O2S/c1-18-11-13-21(14-12-18)28-25(31)17-33-19(2)26(32)29-23-9-6-10-24-22(23)15-27-30(24)16-20-7-4-3-5-8-20/h3-5,7-8,11-15,19,23H,6,9-10,16-17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyLLFQPJMMDZFYTA-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.49
Rot. Bonds8

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

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 55622399) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID55622399
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NC2CCCc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C26H30N4O2S/c1-18-11-13-21(14-12-18)28-25(31)17-33-19(2)26(32)29-23-9-6-10-24-22(23)15-27-30(24)16-20-7-4-3-5-8-20/h3-5,7-8,11-15,19,23H,6,9-10,16-17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyLLFQPJMMDZFYTA-UHFFFAOYSA-N
XLogP4.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55637955
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55886441
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-phenylpropanamide
CID 110237441
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-hydroxy-5-methylbenzamide
CID 46416483
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide
CID 167830345
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 92581553

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 55622399) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSC(C)C(=O)NC2CCCc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is LLFQPJMMDZFYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-18-11-13-21(14-12-18)28-25(31)17-33-19(2)26(32)29-23-9-6-10-24-22(23)15-27-30(24)16-20-7-4-3-5-8-20/h3-5,7-8,11-15,19,23H,6,9-10,16-17H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 462.62 g/mol, XLogP of 4.49, 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-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 55622399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).