4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

C16H21N5O4S4 — CID 59675389

About 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (PubChem CID 59675389) has the molecular formula C16H21N5O4S4 and a molecular weight of 475.64 g/mol. Its IUPAC name is 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 59675389
• Molecular Formula: C16H21N5O4S4
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.05
• IUPAC Name: 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• SMILES: Cc1ccc([C@H](NC2=NS(=O)N=C2Nc2csc(S(N)(=O)=O)c2O)C(C)(C)C)s1
• InChI: InChI=1S/C16H21N5O4S4/c1-8-5-6-10(27-8)12(16(2,3)4)19-14-13(20-28(23)21-14)18-9-7-26-15(11(9)22)29(17,24)25/h5-7,12,22H,1-4H3,(H,18,20)(H,19,21)(H2,17,24,25)/t12-,28?/m0/s1
• InChIKey: OCAJSVUVLTYVCF-FLTCDSRISA-N
• XLogP: 2.65
• TPSA: 146.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (CID 59675389) is 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is Cc1ccc([C@H](NC2=NS(=O)N=C2Nc2csc(S(N)(=O)=O)c2O)C(C)(C)C)s1.

What is the InChIKey of 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The InChIKey is OCAJSVUVLTYVCF-FLTCDSRISA-N. The full InChI is InChI=1S/C16H21N5O4S4/c1-8-5-6-10(27-8)12(16(2,3)4)19-14-13(20-28(23)21-14)18-9-7-26-15(11(9)22)29(17,24)25/h5-7,12,22H,1-4H3,(H,18,20)(H,19,21)(H2,17,24,25)/t12-,28?/m0/s1.

What are the key properties of 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide has a molecular weight of 475.64 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 59675389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).