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

C36H37ClN4OS — CID 163215993

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

3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile (PubChem CID 163215993) has the molecular formula C36H37ClN4OS and a molecular weight of 609.24 g/mol. Its IUPAC name is 3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
• PubChem CID: 163215993
• Molecular Formula: C36H37ClN4OS
• Molecular Weight: 609.24 g/mol
• Exact Mass: 608.24
• IUPAC Name: 3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
• SMILES: CCCCc1sc(C2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C36H37ClN4OS/c1-2-3-6-34-35(26-8-12-30(13-9-26)42-31-14-10-29(37)11-15-31)40-36(43-34)27-17-20-41(21-18-27)19-4-5-28-24-39-33-16-7-25(23-38)22-32(28)33/h7-16,22,24,27,39H,2-6,17-21H2,1H3
• InChIKey: PUFYXWIGWUMVJU-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.24
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile (CID 163215993) is 3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile.

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

The canonical SMILES for 3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile is CCCCc1sc(C2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.

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

The InChIKey is PUFYXWIGWUMVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4OS/c1-2-3-6-34-35(26-8-12-30(13-9-26)42-31-14-10-29(37)11-15-31)40-36(43-34)27-17-20-41(21-18-27)19-4-5-28-24-39-33-16-7-25(23-38)22-32(28)33/h7-16,22,24,27,39H,2-6,17-21H2,1H3.

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

3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile has a molecular weight of 609.24 g/mol, XLogP of 9.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163215993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).