N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

C22H33N5O3S4 — CID 24855326

About N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 24855326) has the molecular formula C22H33N5O3S4 and a molecular weight of 543.81 g/mol. Its IUPAC name is N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 24855326
• Molecular Formula: C22H33N5O3S4
• Molecular Weight: 543.81 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CC(C)c1csc([C@H](Nc2nsnc2Nc2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)C(C)C)c1
• InChI: InChI=1S/C22H33N5O3S4/c1-12(2)14-9-16(31-10-14)17(13(3)4)24-20-19(25-33-26-20)23-15-11-32-21(18(15)28)34(29,30)27(8)22(5,6)7/h9-13,17,28H,1-8H3,(H,23,25)(H,24,26)/t17-/m1/s1
• InChIKey: FIPPNASHXZOXFO-QGZVFWFLSA-N
• XLogP: 6.46
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.81
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 24855326) is N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

What is the SMILES notation for N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CC(C)c1csc([C@H](Nc2nsnc2Nc2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)C(C)C)c1.

What is the InChIKey of N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The InChIKey is FIPPNASHXZOXFO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33N5O3S4/c1-12(2)14-9-16(31-10-14)17(13(3)4)24-20-19(25-33-26-20)23-15-11-32-21(18(15)28)34(29,30)27(8)22(5,6)7/h9-13,17,28H,1-8H3,(H,23,25)(H,24,26)/t17-/m1/s1.

What are the key properties of N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 543.81 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 24855326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).