4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H24N6O3S2 — CID 59466107

IUPAC4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cc(C#N)ccc21
InChIInChI=1S/C25H24N6O3S2/c1-18-16-29(21-3-5-22(6-4-21)36(33,34)28-25-27-9-13-35-25)11-12-31(18)24(32)17-30-10-8-20-14-19(15-26)2-7-23(20)30/h2-10,13-14,18H,11-12,16-17H2,1H3,(H,27,28)
InChIKeyWHOGLCJZYVGJMU-UHFFFAOYSA-N
MW520.64 g/mol
LogP3.51
Rot. Bonds6

About 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59466107) has the molecular formula C25H24N6O3S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59466107
Molecular FormulaC25H24N6O3S2
Molecular Weight520.64 g/mol
Exact Mass520.14
IUPAC Name4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cc(C#N)ccc21
InChIInChI=1S/C25H24N6O3S2/c1-18-16-29(21-3-5-22(6-4-21)36(33,34)28-25-27-9-13-35-25)11-12-31(18)24(32)17-30-10-8-20-14-19(15-26)2-7-23(20)30/h2-10,13-14,18H,11-12,16-17H2,1H3,(H,27,28)
InChIKeyWHOGLCJZYVGJMU-UHFFFAOYSA-N
XLogP3.51
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59466107) is 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cc(C#N)ccc21.
What is the InChIKey of 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WHOGLCJZYVGJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S2/c1-18-16-29(21-3-5-22(6-4-21)36(33,34)28-25-27-9-13-35-25)11-12-31(18)24(32)17-30-10-8-20-14-19(15-26)2-7-23(20)30/h2-10,13-14,18H,11-12,16-17H2,1H3,(H,27,28).
What are the key properties of 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 520.64 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-cyanoindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59466107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).