2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide

C26H30N6O3S3 — CID 25049200

About 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide

2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25049200) has the molecular formula C26H30N6O3S3 and a molecular weight of 570.77 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25049200
• Molecular Formula: C26H30N6O3S3
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nc4c(cc3C#N)CC(C(C)(C)C)CC4)cc2)s1
• InChI: InChI=1S/C26H30N6O3S3/c1-15(36-24-18(14-27)12-17-13-19(26(3,4)5)6-11-22(17)29-24)23(33)28-20-7-9-21(10-8-20)38(34,35)32-25-31-30-16(2)37-25/h7-10,12,15,19H,6,11,13H2,1-5H3,(H,28,33)(H,31,32)
• InChIKey: KSEWFKRBVYLYQR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?

The IUPAC name of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (CID 25049200) is 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.

What is the SMILES notation for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?

The canonical SMILES for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nc4c(cc3C#N)CC(C(C)(C)C)CC4)cc2)s1.

What is the InChIKey of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?

The InChIKey is KSEWFKRBVYLYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S3/c1-15(36-24-18(14-27)12-17-13-19(26(3,4)5)6-11-22(17)29-24)23(33)28-20-7-9-21(10-8-20)38(34,35)32-25-31-30-16(2)37-25/h7-10,12,15,19H,6,11,13H2,1-5H3,(H,28,33)(H,31,32).

What are the key properties of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?

2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 570.77 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25049200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).