N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C24H25F3N4O5S3 — CID 67487405

IUPACN-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(c1cccc2cc(-c3ncc(CN4CCC(O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O3S3.C2HF3O2/c1-25(32(28,29)20-6-3-11-30-20)19-5-2-4-15-12-18(24-21(15)19)22-23-13-17(31-22)14-26-9-7-16(27)8-10-26;3-2(4,5)1(6)7/h2-6,11-13,16,24,27H,7-10,14H2,1H3;(H,6,7)
InChIKeyUYRJOSLBGGCIJZ-UHFFFAOYSA-N
MW602.68 g/mol
LogP4.77
Rot. Bonds6

About N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67487405) has the molecular formula C24H25F3N4O5S3 and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67487405
Molecular FormulaC24H25F3N4O5S3
Molecular Weight602.68 g/mol
Exact Mass602.09
IUPAC NameN-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(c1cccc2cc(-c3ncc(CN4CCC(O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O3S3.C2HF3O2/c1-25(32(28,29)20-6-3-11-30-20)19-5-2-4-15-12-18(24-21(15)19)22-23-13-17(31-22)14-26-9-7-16(27)8-10-26;3-2(4,5)1(6)7/h2-6,11-13,16,24,27H,7-10,14H2,1H3;(H,6,7)
InChIKeyUYRJOSLBGGCIJZ-UHFFFAOYSA-N
XLogP4.77
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 67487405) is N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CN(c1cccc2cc(-c3ncc(CN4CCC(O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UYRJOSLBGGCIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S3.C2HF3O2/c1-25(32(28,29)20-6-3-11-30-20)19-5-2-4-15-12-18(24-21(15)19)22-23-13-17(31-22)14-26-9-7-16(27)8-10-26;3-2(4,5)1(6)7/h2-6,11-13,16,24,27H,7-10,14H2,1H3;(H,6,7).
What are the key properties of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 602.68 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67487405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).