5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine

C37H40ClN5O2S — CID 68656178

About 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine

5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 68656178) has the molecular formula C37H40ClN5O2S and a molecular weight of 654.28 g/mol. Its IUPAC name is 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 68656178
• Molecular Formula: C37H40ClN5O2S
• Molecular Weight: 654.28 g/mol
• Exact Mass: 653.26
• IUPAC Name: 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine
• SMILES: CCC(CC)(Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1)c1nnc(N)o1
• InChI: InChI=1S/C37H40ClN5O2S/c1-6-37(7-2,34-41-42-35(39)45-34)21-32-33(46-36(3,4)5)29-20-28(44-23-27-17-14-25-10-8-9-11-30(25)40-27)18-19-31(29)43(32)22-24-12-15-26(38)16-13-24/h8-20H,6-7,21-23H2,1-5H3,(H2,39,42)
• InChIKey: MEHWFVMRPSSXAA-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 91.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.28
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine (CID 68656178) is 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine?

The canonical SMILES for 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine is CCC(CC)(Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1)c1nnc(N)o1.

What is the InChIKey of 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine?

The InChIKey is MEHWFVMRPSSXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O2S/c1-6-37(7-2,34-41-42-35(39)45-34)21-32-33(46-36(3,4)5)29-20-28(44-23-27-17-14-25-10-8-9-11-30(25)40-27)18-19-31(29)43(32)22-24-12-15-26(38)16-13-24/h8-20H,6-7,21-23H2,1-5H3,(H2,39,42).

What are the key properties of 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine?

5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 654.28 g/mol, XLogP of 9.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 68656178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).