4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile

C27H24N6O2S — CID 66840561

About 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile

4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile (PubChem CID 66840561) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile
• PubChem CID: 66840561
• Molecular Formula: C27H24N6O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.17
• IUPAC Name: 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile
• SMILES: N#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)cc1
• InChI: InChI=1S/C27H24N6O2S/c28-16-19-1-4-22(5-2-19)33-9-7-20-15-21(3-6-24(20)33)26(34)32-17-23(18-32)30-10-12-31(13-11-30)27(35)25-29-8-14-36-25/h1-9,14-15,23H,10-13,17-18H2
• InChIKey: IANUAMWWVWNYSQ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 85.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile?

The IUPAC name of 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile (CID 66840561) is 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile.

What is the SMILES notation for 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile?

The canonical SMILES for 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile is N#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)cc1.

What is the InChIKey of 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile?

The InChIKey is IANUAMWWVWNYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c28-16-19-1-4-22(5-2-19)33-9-7-20-15-21(3-6-24(20)33)26(34)32-17-23(18-32)30-10-12-31(13-11-30)27(35)25-29-8-14-36-25/h1-9,14-15,23H,10-13,17-18H2.

What are the key properties of 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile?

4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile has a molecular weight of 496.60 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile is sourced from PubChem (CID 66840561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).