1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C26H27F3N4O6S3 — CID 67486732

IUPAC1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O4S3.C2HF3O2/c1-2-15-8-10-33-24(15)35(31,32)27-19-7-3-5-16-11-20(26-21(16)19)22-25-12-18(34-22)14-28-9-4-6-17(13-28)23(29)30;3-2(4,5)1(6)7/h3,5,7-8,10-12,17,26-27H,2,4,6,9,13-14H2,1H3,(H,29,30);(H,6,7)
InChIKeyCPMMPLKRIOURDD-UHFFFAOYSA-N
MW644.72 g/mol
LogP5.65
Rot. Bonds8

About 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67486732) has the molecular formula C26H27F3N4O6S3 and a molecular weight of 644.72 g/mol. Its IUPAC name is 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67486732
Molecular FormulaC26H27F3N4O6S3
Molecular Weight644.72 g/mol
Exact Mass644.10
IUPAC Name1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O4S3.C2HF3O2/c1-2-15-8-10-33-24(15)35(31,32)27-19-7-3-5-16-11-20(26-21(16)19)22-25-12-18(34-22)14-28-9-4-6-17(13-28)23(29)30;3-2(4,5)1(6)7/h3,5,7-8,10-12,17,26-27H,2,4,6,9,13-14H2,1H3,(H,29,30);(H,6,7)
InChIKeyCPMMPLKRIOURDD-UHFFFAOYSA-N
XLogP5.65
TPSA152.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67486732) is 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CPMMPLKRIOURDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S3.C2HF3O2/c1-2-15-8-10-33-24(15)35(31,32)27-19-7-3-5-16-11-20(26-21(16)19)22-25-12-18(34-22)14-28-9-4-6-17(13-28)23(29)30;3-2(4,5)1(6)7/h3,5,7-8,10-12,17,26-27H,2,4,6,9,13-14H2,1H3,(H,29,30);(H,6,7).
What are the key properties of 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 644.72 g/mol, XLogP of 5.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67486732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).