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

C25H27F3N4O5S3 — CID 67487438

IUPACN-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCC(O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O3S3.C2HF3O2/c1-2-27(33(29,30)21-7-4-12-31-21)20-6-3-5-16-13-19(25-22(16)20)23-24-14-18(32-23)15-26-10-8-17(28)9-11-26;3-2(4,5)1(6)7/h3-7,12-14,17,25,28H,2,8-11,15H2,1H3;(H,6,7)
InChIKeyCHCINXGDWLXMSL-UHFFFAOYSA-N
MW616.71 g/mol
LogP5.16
Rot. Bonds7

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

N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67487438) has the molecular formula C25H27F3N4O5S3 and a molecular weight of 616.71 g/mol. Its IUPAC name is N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67487438
Molecular FormulaC25H27F3N4O5S3
Molecular Weight616.71 g/mol
Exact Mass616.11
IUPAC NameN-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCC(O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O3S3.C2HF3O2/c1-2-27(33(29,30)21-7-4-12-31-21)20-6-3-5-16-13-19(25-22(16)20)23-24-14-18(32-23)15-26-10-8-17(28)9-11-26;3-2(4,5)1(6)7/h3-7,12-14,17,25,28H,2,8-11,15H2,1H3;(H,6,7)
InChIKeyCHCINXGDWLXMSL-UHFFFAOYSA-N
XLogP5.16
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 67487438) is N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CCN(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-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CHCINXGDWLXMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S3.C2HF3O2/c1-2-27(33(29,30)21-7-4-12-31-21)20-6-3-5-16-13-19(25-22(16)20)23-24-14-18(32-23)15-26-10-8-17(28)9-11-26;3-2(4,5)1(6)7/h3-7,12-14,17,25,28H,2,8-11,15H2,1H3;(H,6,7).
What are the key properties of N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.71 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67487438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).