4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid)

C27H25F6N7O7S3 — CID 25099729

IUPAC4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESNS(=O)(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N7O3S3.2C2HF3O2/c24-36(31,32)30-12-9-16(10-13-30)21-27-23(35-29-21)28-22-19(33-17-6-2-1-3-7-17)14-18(15-26-22)34-20-8-4-5-11-25-20;2*3-2(4,5)1(6)7/h1-8,11,14-16H,9-10,12-13H2,(H2,24,31,32)(H,26,27,28,29);2*(H,6,7)
InChIKeyUSSXZQGWZNNRNB-UHFFFAOYSA-N
MW769.73 g/mol
LogP5.66
Rot. Bonds8

About 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid)

4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25099729) has the molecular formula C27H25F6N7O7S3 and a molecular weight of 769.73 g/mol. Its IUPAC name is 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID25099729
Molecular FormulaC27H25F6N7O7S3
Molecular Weight769.73 g/mol
Exact Mass769.09
IUPAC Name4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESNS(=O)(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N7O3S3.2C2HF3O2/c24-36(31,32)30-12-9-16(10-13-30)21-27-23(35-29-21)28-22-19(33-17-6-2-1-3-7-17)14-18(15-26-22)34-20-8-4-5-11-25-20;2*3-2(4,5)1(6)7/h1-8,11,14-16H,9-10,12-13H2,(H2,24,31,32)(H,26,27,28,29);2*(H,6,7)
InChIKeyUSSXZQGWZNNRNB-UHFFFAOYSA-N
XLogP5.66
TPSA210.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.73
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 25099729) is 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid) is NS(=O)(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is USSXZQGWZNNRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S3.2C2HF3O2/c24-36(31,32)30-12-9-16(10-13-30)21-27-23(35-29-21)28-22-19(33-17-6-2-1-3-7-17)14-18(15-26-22)34-20-8-4-5-11-25-20;2*3-2(4,5)1(6)7/h1-8,11,14-16H,9-10,12-13H2,(H2,24,31,32)(H,26,27,28,29);2*(H,6,7).
What are the key properties of 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 769.73 g/mol, XLogP of 5.66, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25099729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).