N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide

C26H24N4O3S2 — CID 90448819

IUPACN-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide
SMILESCc1ccccc1S(=O)(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccnc4)sc3C)ccc21
InChIInChI=1S/C26H24N4O3S2/c1-17-6-3-4-8-23(17)35(32,33)30-13-11-20-15-21(9-10-22(20)30)25-18(2)34-26(29-25)28-24(31)14-19-7-5-12-27-16-19/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,28,29,31)
InChIKeyVUPQGGPXDJDIBJ-UHFFFAOYSA-N
MW504.64 g/mol
LogP4.75
Rot. Bonds6

About N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide

N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide (PubChem CID 90448819) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide
PubChem CID90448819
Molecular FormulaC26H24N4O3S2
Molecular Weight504.64 g/mol
Exact Mass504.13
IUPAC NameN-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide
SMILESCc1ccccc1S(=O)(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccnc4)sc3C)ccc21
InChIInChI=1S/C26H24N4O3S2/c1-17-6-3-4-8-23(17)35(32,33)30-13-11-20-15-21(9-10-22(20)30)25-18(2)34-26(29-25)28-24(31)14-19-7-5-12-27-16-19/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,28,29,31)
InChIKeyVUPQGGPXDJDIBJ-UHFFFAOYSA-N
XLogP4.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide (CID 90448819) is N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide is Cc1ccccc1S(=O)(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccnc4)sc3C)ccc21.
What is the InChIKey of N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide?
The InChIKey is VUPQGGPXDJDIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-17-6-3-4-8-23(17)35(32,33)30-13-11-20-15-21(9-10-22(20)30)25-18(2)34-26(29-25)28-24(31)14-19-7-5-12-27-16-19/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,28,29,31).
What are the key properties of N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide?
N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide has a molecular weight of 504.64 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 90448819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).