5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine

C35H36ClN5S3 — CID 71168222

About 5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine

5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 71168222) has the molecular formula C35H36ClN5S3 and a molecular weight of 658.36 g/mol. Its IUPAC name is 5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 71168222
• Molecular Formula: C35H36ClN5S3
• Molecular Weight: 658.36 g/mol
• Exact Mass: 657.18
• IUPAC Name: 5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine
• SMILES: CC(C)(C)Sc1c(CC(C)(C)c2nnc(N)s2)n(Cc2ccc(Cl)cc2)c2ccc(SCc3ccc4ccccc4n3)cc12
• InChI: InChI=1S/C35H36ClN5S3/c1-34(2,3)44-31-27-18-26(42-21-25-15-12-23-8-6-7-9-28(23)38-25)16-17-29(27)41(20-22-10-13-24(36)14-11-22)30(31)19-35(4,5)32-39-40-33(37)43-32/h6-18H,19-21H2,1-5H3,(H2,37,40)
• InChIKey: LOUIQJYHLVAGBQ-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.36
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine (CID 71168222) is 5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine.

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

The canonical SMILES for 5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine is CC(C)(C)Sc1c(CC(C)(C)c2nnc(N)s2)n(Cc2ccc(Cl)cc2)c2ccc(SCc3ccc4ccccc4n3)cc12.

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

The InChIKey is LOUIQJYHLVAGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5S3/c1-34(2,3)44-31-27-18-26(42-21-25-15-12-23-8-6-7-9-28(23)38-25)16-17-29(27)41(20-22-10-13-24(36)14-11-22)30(31)19-35(4,5)32-39-40-33(37)43-32/h6-18H,19-21H2,1-5H3,(H2,37,40).

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

5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 658.36 g/mol, XLogP of 10.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethylsulfanyl)indol-2-yl]-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71168222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).