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

C20H29N5O5S3 — CID 15959427

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

N,N-diethyl-3-hydroxy-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 15959427) has the molecular formula C20H29N5O5S3 and a molecular weight of 515.68 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxy-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: N,N-diethyl-3-hydroxy-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: 15959427
• Molecular Formula: C20H29N5O5S3
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.13
• IUPAC Name: N,N-diethyl-3-hydroxy-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(CC)CC)c1O)c1cc(C(C)C)co1
• InChI: InChI=1S/C20H29N5O5S3/c1-6-14(16-9-13(10-30-16)12(4)5)21-18-19(24-32(27)23-18)22-15-11-31-20(17(15)26)33(28,29)25(7-2)8-3/h9-12,14,26H,6-8H2,1-5H3,(H,21,23)(H,22,24)/t14-,32?/m1/s1
• InChIKey: PQNMLTXKCDNVLG-BUBDEBHSSA-N
• XLogP: 3.74
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	3.74
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,N-diethyl-3-hydroxy-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 N,N-diethyl-3-hydroxy-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 15959427) is N,N-diethyl-3-hydroxy-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 N,N-diethyl-3-hydroxy-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 N,N-diethyl-3-hydroxy-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(CC)CC)c1O)c1cc(C(C)C)co1.

What is the InChIKey of N,N-diethyl-3-hydroxy-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 PQNMLTXKCDNVLG-BUBDEBHSSA-N. The full InChI is InChI=1S/C20H29N5O5S3/c1-6-14(16-9-13(10-30-16)12(4)5)21-18-19(24-32(27)23-18)22-15-11-31-20(17(15)26)33(28,29)25(7-2)8-3/h9-12,14,26H,6-8H2,1-5H3,(H,21,23)(H,22,24)/t14-,32?/m1/s1.

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

N,N-diethyl-3-hydroxy-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 515.68 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-hydroxy-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 15959427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).