N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

C20H27N5O5S3 — CID 59675212

About N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 59675212) has the molecular formula C20H27N5O5S3 and a molecular weight of 513.67 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• PubChem CID: 59675212
• Molecular Formula: C20H27N5O5S3
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• SMILES: Cc1cc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)C(C)C)oc1C
• InChI: InChI=1S/C20H27N5O5S3/c1-10(2)16(15-8-11(3)12(4)30-15)22-19-18(23-32(27)24-19)21-14-9-31-20(17(14)26)33(28,29)25(5)13-6-7-13/h8-10,13,16,26H,6-7H2,1-5H3,(H,21,23)(H,22,24)/t16-,32?/m1/s1
• InChIKey: RTVBKYDCFITFAZ-FCBBPLNGSA-N
• XLogP: 3.23
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
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 N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The IUPAC name of N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 59675212) is N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The canonical SMILES for N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is Cc1cc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)C(C)C)oc1C.

What is the InChIKey of N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The InChIKey is RTVBKYDCFITFAZ-FCBBPLNGSA-N. The full InChI is InChI=1S/C20H27N5O5S3/c1-10(2)16(15-8-11(3)12(4)30-15)22-19-18(23-32(27)24-19)21-14-9-31-20(17(14)26)33(28,29)25(5)13-6-7-13/h8-10,13,16,26H,6-7H2,1-5H3,(H,21,23)(H,22,24)/t16-,32?/m1/s1.

What are the key properties of N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 513.67 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59675212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).