3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

C18H25N5O5S3 — CID 59675183

About 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 59675183) has the molecular formula C18H25N5O5S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 59675183
• Molecular Formula: C18H25N5O5S3
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.10
• IUPAC Name: 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CC[C@@H](NC1=NS(=O)N=C1Nc1csc(S(=O)(=O)N(C)C)c1O)c1cc(C(C)C)co1
• InChI: InChI=1S/C18H25N5O5S3/c1-6-12(14-7-11(8-28-14)10(2)3)19-16-17(22-30(25)21-16)20-13-9-29-18(15(13)24)31(26,27)23(4)5/h7-10,12,24H,6H2,1-5H3,(H,19,21)(H,20,22)/t12-,30?/m1/s1
• InChIKey: WJDHYOMLHQRNGZ-KTDAUSLXSA-N
• XLogP: 2.96
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	2.96
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 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 59675183) is 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

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

The canonical SMILES for 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CC[C@@H](NC1=NS(=O)N=C1Nc1csc(S(=O)(=O)N(C)C)c1O)c1cc(C(C)C)co1.

What is the InChIKey of 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The InChIKey is WJDHYOMLHQRNGZ-KTDAUSLXSA-N. The full InChI is InChI=1S/C18H25N5O5S3/c1-6-12(14-7-11(8-28-14)10(2)3)19-16-17(22-30(25)21-16)20-13-9-29-18(15(13)24)31(26,27)23(4)5/h7-10,12,24H,6H2,1-5H3,(H,19,21)(H,20,22)/t12-,30?/m1/s1.

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

3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 487.63 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N,N-dimethyl-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 59675183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).