6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide

C23H23FN6O3S2 — CID 74428736

IUPAC6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cn2)CC1)n1ccc2c(F)cccc21
InChIInChI=1S/C23H23FN6O3S2/c1-16(30-9-7-18-19(24)3-2-4-20(18)30)22(31)29-12-10-28(11-13-29)21-6-5-17(15-26-21)35(32,33)27-23-25-8-14-34-23/h2-9,14-16H,10-13H2,1H3,(H,25,27)
InChIKeyWBUAMSQPLILAHT-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.34
Rot. Bonds6

About 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide

6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide (PubChem CID 74428736) has the molecular formula C23H23FN6O3S2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide
PubChem CID74428736
Molecular FormulaC23H23FN6O3S2
Molecular Weight514.61 g/mol
Exact Mass514.13
IUPAC Name6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cn2)CC1)n1ccc2c(F)cccc21
InChIInChI=1S/C23H23FN6O3S2/c1-16(30-9-7-18-19(24)3-2-4-20(18)30)22(31)29-12-10-28(11-13-29)21-6-5-17(15-26-21)35(32,33)27-23-25-8-14-34-23/h2-9,14-16H,10-13H2,1H3,(H,25,27)
InChIKeyWBUAMSQPLILAHT-UHFFFAOYSA-N
XLogP3.34
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide (CID 74428736) is 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cn2)CC1)n1ccc2c(F)cccc21.
What is the InChIKey of 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?
The InChIKey is WBUAMSQPLILAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3S2/c1-16(30-9-7-18-19(24)3-2-4-20(18)30)22(31)29-12-10-28(11-13-29)21-6-5-17(15-26-21)35(32,33)27-23-25-8-14-34-23/h2-9,14-16H,10-13H2,1H3,(H,25,27).
What are the key properties of 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?
6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide has a molecular weight of 514.61 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 74428736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).