N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

C19H27N5O4S3 — CID 24855019

About N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (PubChem CID 24855019) has the molecular formula C19H27N5O4S3 and a molecular weight of 485.66 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 24855019
• Molecular Formula: C19H27N5O4S3
• Molecular Weight: 485.66 g/mol
• Exact Mass: 485.12
• IUPAC Name: N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1scc(Nc2nsnc2N[C@@H](c2ccoc2)C(C)(C)C)c1O
• InChI: InChI=1S/C19H27N5O4S3/c1-6-24(7-2)31(26,27)18-14(25)13(11-29-18)20-16-17(23-30-22-16)21-15(19(3,4)5)12-8-9-28-10-12/h8-11,15,25H,6-7H2,1-5H3,(H,20,22)(H,21,23)/t15-/m0/s1
• InChIKey: NJSNEMGDYQEWOX-HNNXBMFYSA-N
• XLogP: 4.87
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (CID 24855019) is N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(Nc2nsnc2N[C@@H](c2ccoc2)C(C)(C)C)c1O.

What is the InChIKey of N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The InChIKey is NJSNEMGDYQEWOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N5O4S3/c1-6-24(7-2)31(26,27)18-14(25)13(11-29-18)20-16-17(23-30-22-16)21-15(19(3,4)5)12-8-9-28-10-12/h8-11,15,25H,6-7H2,1-5H3,(H,20,22)(H,21,23)/t15-/m0/s1.

What are the key properties of N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide has a molecular weight of 485.66 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 24855019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).