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

C19H27N5O5S3 — CID 59675301

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

3-hydroxy-N,N-dimethyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 59675301) has the molecular formula C19H27N5O5S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is 3-hydroxy-N,N-dimethyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 3-hydroxy-N,N-dimethyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 59675301
• Molecular Formula: C19H27N5O5S3
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.12
• IUPAC Name: 3-hydroxy-N,N-dimethyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CC(C)c1coc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N(C)C)c2O)C(C)C)c1
• InChI: InChI=1S/C19H27N5O5S3/c1-10(2)12-7-14(29-8-12)15(11(3)4)21-18-17(22-31(26)23-18)20-13-9-30-19(16(13)25)32(27,28)24(5)6/h7-11,15,25H,1-6H3,(H,20,22)(H,21,23)/t15-,31?/m1/s1
• InChIKey: CHHKAQPQENHKFN-ABLSDCBGSA-N
• XLogP: 3.21
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	3.21
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-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of 3-hydroxy-N,N-dimethyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 59675301) is 3-hydroxy-N,N-dimethyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

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

The canonical SMILES for 3-hydroxy-N,N-dimethyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CC(C)c1coc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N(C)C)c2O)C(C)C)c1.

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

The InChIKey is CHHKAQPQENHKFN-ABLSDCBGSA-N. The full InChI is InChI=1S/C19H27N5O5S3/c1-10(2)12-7-14(29-8-12)15(11(3)4)21-18-17(22-31(26)23-18)20-13-9-30-19(16(13)25)32(27,28)24(5)6/h7-11,15,25H,1-6H3,(H,20,22)(H,21,23)/t15-,31?/m1/s1.

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

3-hydroxy-N,N-dimethyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 501.66 g/mol, XLogP of 3.21, 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-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 59675301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).