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

C37H39ClN4OS — CID 163216025

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

3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163216025) has the molecular formula C37H39ClN4OS and a molecular weight of 623.27 g/mol. Its IUPAC name is 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 163216025
• Molecular Formula: C37H39ClN4OS
• Molecular Weight: 623.27 g/mol
• Exact Mass: 622.25
• IUPAC Name: 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: CCCCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C37H39ClN4OS/c1-2-3-7-35-36(27-9-13-31(14-10-27)43-32-15-11-30(38)12-16-32)41-37(44-35)28-18-21-42(22-19-28)20-5-4-6-29-25-40-34-17-8-26(24-39)23-33(29)34/h8-17,23,25,28,40H,2-7,18-22H2,1H3
• InChIKey: WXMBUEWEYXKQBU-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.27
LogP ≤ 5	10.15
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-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163216025) is 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

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

The canonical SMILES for 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is CCCCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.

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

The InChIKey is WXMBUEWEYXKQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN4OS/c1-2-3-7-35-36(27-9-13-31(14-10-27)43-32-15-11-30(38)12-16-32)41-37(44-35)28-18-21-42(22-19-28)20-5-4-6-29-25-40-34-17-8-26(24-39)23-33(29)34/h8-17,23,25,28,40H,2-7,18-22H2,1H3.

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

3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 623.27 g/mol, XLogP of 10.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).