azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C25H32N6O3S2 — CID 159577414

IUPACazane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESCc1cn(CC(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2C)c2ccccc12.N.[H][H]
InChIInChI=1S/C25H27N5O3S2.H3N.H2/c1-18-15-29(23-6-4-3-5-22(18)23)17-24(31)30-13-12-28(16-19(30)2)20-7-9-21(10-8-20)35(32,33)27-25-26-11-14-34-25;;/h3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,26,27);1H3;1H
InChIKeySFRSILXGGSIAIO-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.35
Rot. Bonds6

About azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159577414) has the molecular formula C25H32N6O3S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Nameazane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
PubChem CID159577414
Molecular FormulaC25H32N6O3S2
Molecular Weight528.70 g/mol
Exact Mass528.20
IUPAC Nameazane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESCc1cn(CC(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2C)c2ccccc12.N.[H][H]
InChIInChI=1S/C25H27N5O3S2.H3N.H2/c1-18-15-29(23-6-4-3-5-22(18)23)17-24(31)30-13-12-28(16-19(30)2)20-7-9-21(10-8-20)35(32,33)27-25-26-11-14-34-25;;/h3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,26,27);1H3;1H
InChIKeySFRSILXGGSIAIO-UHFFFAOYSA-N
XLogP4.35
TPSA122.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 160780513
4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466107
4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89403970
4-[(3S)-4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159884291
4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158239157
4-(3-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466120
4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89404213
4-[4-[2-(5-fluoro-2-methylphenyl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215380
4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89403897
4-[3-(aminomethyl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465914
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465896
2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid
CID 87261593

Frequently Asked Questions

What is the IUPAC name of azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159577414) is azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is Cc1cn(CC(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2C)c2ccccc12.N.[H][H].
What is the InChIKey of azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is SFRSILXGGSIAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S2.H3N.H2/c1-18-15-29(23-6-4-3-5-22(18)23)17-24(31)30-13-12-28(16-19(30)2)20-7-9-21(10-8-20)35(32,33)27-25-26-11-14-34-25;;/h3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,26,27);1H3;1H.
What are the key properties of azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 528.70 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159577414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).