2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide

C27H28N6O2S — CID 118505309

About 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide

2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118505309) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 118505309
• Molecular Formula: C27H28N6O2S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Oc2ccc(N3CCN(CCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)sc1C(N)=O
• InChI: InChI=1S/C27H28N6O2S/c1-18-25(26(29)34)36-27(31-18)35-22-7-5-21(6-8-22)33-13-11-32(12-14-33)10-2-3-20-17-30-24-9-4-19(16-28)15-23(20)24/h4-9,15,17,30H,2-3,10-14H2,1H3,(H2,29,34)
• InChIKey: BKYDCZSMLNBJLC-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide (CID 118505309) is 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(Oc2ccc(N3CCN(CCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)sc1C(N)=O.

What is the InChIKey of 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is BKYDCZSMLNBJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-18-25(26(29)34)36-27(31-18)35-22-7-5-21(6-8-22)33-13-11-32(12-14-33)10-2-3-20-17-30-24-9-4-19(16-28)15-23(20)24/h4-9,15,17,30H,2-3,10-14H2,1H3,(H2,29,34).

What are the key properties of 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide?

2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118505309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).