3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile

C34H33ClN4OS — CID 163216032

About 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163216032) has the molecular formula C34H33ClN4OS and a molecular weight of 581.19 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 163216032
• Molecular Formula: C34H33ClN4OS
• Molecular Weight: 581.19 g/mol
• Exact Mass: 580.21
• IUPAC Name: 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: Cc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C34H33ClN4OS/c1-23-33(25-6-10-29(11-7-25)40-30-12-8-28(35)9-13-30)38-34(41-23)26-15-18-39(19-16-26)17-3-2-4-27-22-37-32-14-5-24(21-36)20-31(27)32/h5-14,20,22,26,37H,2-4,15-19H2,1H3
• InChIKey: UIAHCOHBWXFDIK-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.19
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163216032) is 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is Cc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

The InChIKey is UIAHCOHBWXFDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4OS/c1-23-33(25-6-10-29(11-7-25)40-30-12-8-28(35)9-13-30)38-34(41-23)26-15-18-39(19-16-26)17-3-2-4-27-22-37-32-14-5-24(21-36)20-31(27)32/h5-14,20,22,26,37H,2-4,15-19H2,1H3.

What are the key properties of 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 581.19 g/mol, XLogP of 9.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).