N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide

C23H26N4OS — CID 24790569

IUPACN-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide
SMILESCc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CSc1ccncc1
InChIInChI=1S/C23H26N4OS/c1-16-6-4-5-7-20(16)27-21-13-23(2,3)12-19(18(21)14-25-27)26-22(28)15-29-17-8-10-24-11-9-17/h4-11,14,19H,12-13,15H2,1-3H3,(H,26,28)
InChIKeyDZDJYXVWUQQVTD-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.50
Rot. Bonds5

About N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide

N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide (PubChem CID 24790569) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide
PubChem CID24790569
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC NameN-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide
SMILESCc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CSc1ccncc1
InChIInChI=1S/C23H26N4OS/c1-16-6-4-5-7-20(16)27-21-13-23(2,3)12-19(18(21)14-25-27)26-22(28)15-29-17-8-10-24-11-9-17/h4-11,14,19H,12-13,15H2,1-3H3,(H,26,28)
InChIKeyDZDJYXVWUQQVTD-UHFFFAOYSA-N
XLogP4.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide?
The IUPAC name of N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide (CID 24790569) is N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide?
The canonical SMILES for N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide is Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CSc1ccncc1.
What is the InChIKey of N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide?
The InChIKey is DZDJYXVWUQQVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-16-6-4-5-7-20(16)27-21-13-23(2,3)12-19(18(21)14-25-27)26-22(28)15-29-17-8-10-24-11-9-17/h4-11,14,19H,12-13,15H2,1-3H3,(H,26,28).
What are the key properties of N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide?
N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 406.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 24790569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).