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

C26H29FN6O3S2 — CID 88910183

IUPAC6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide
SMILESCC(C)C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cn2)CC1)n1ccc2c(F)cccc21
InChIInChI=1S/C26H29FN6O3S2/c1-18(2)16-23(33-10-8-20-21(27)4-3-5-22(20)33)25(34)32-13-11-31(12-14-32)24-7-6-19(17-29-24)38(35,36)30-26-28-9-15-37-26/h3-10,15,17-18,23H,11-14,16H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyXVIZTJMACLCWEP-QHCPKHFHSA-N
MW556.69 g/mol
LogP4.37
Rot. Bonds8

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

6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide (PubChem CID 88910183) has the molecular formula C26H29FN6O3S2 and a molecular weight of 556.69 g/mol. Its IUPAC name is 6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide
PubChem CID88910183
Molecular FormulaC26H29FN6O3S2
Molecular Weight556.69 g/mol
Exact Mass556.17
IUPAC Name6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide
SMILESCC(C)C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cn2)CC1)n1ccc2c(F)cccc21
InChIInChI=1S/C26H29FN6O3S2/c1-18(2)16-23(33-10-8-20-21(27)4-3-5-22(20)33)25(34)32-13-11-31(12-14-32)24-7-6-19(17-29-24)38(35,36)30-26-28-9-15-37-26/h3-10,15,17-18,23H,11-14,16H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyXVIZTJMACLCWEP-QHCPKHFHSA-N
XLogP4.37
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide (CID 88910183) is 6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide is CC(C)C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cn2)CC1)n1ccc2c(F)cccc21.
What is the InChIKey of 6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?
The InChIKey is XVIZTJMACLCWEP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29FN6O3S2/c1-18(2)16-23(33-10-8-20-21(27)4-3-5-22(20)33)25(34)32-13-11-31(12-14-32)24-7-6-19(17-29-24)38(35,36)30-26-28-9-15-37-26/h3-10,15,17-18,23H,11-14,16H2,1-2H3,(H,28,30)/t23-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?
6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide has a molecular weight of 556.69 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 88910183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).