4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide

C21H31N5O5S3 — CID 15959464

IUPAC4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1sc(C)c(NC2=NS(=O)N=C2N[C@@H](c2ccc(C)o2)C(C)(C)C)c1O
InChIInChI=1S/C21H31N5O5S3/c1-8-26(9-2)34(29,30)20-16(27)15(13(4)32-20)22-18-19(25-33(28)24-18)23-17(21(5,6)7)14-11-10-12(3)31-14/h10-11,17,27H,8-9H2,1-7H3,(H,22,24)(H,23,25)/t17-,33?/m0/s1
InChIKeyUQWBZHMONNKWGG-PELDHITCSA-N
MW529.71 g/mol
LogP3.87
Rot. Bonds7

About 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide

4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide (PubChem CID 15959464) has the molecular formula C21H31N5O5S3 and a molecular weight of 529.71 g/mol. Its IUPAC name is 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide
PubChem CID15959464
Molecular FormulaC21H31N5O5S3
Molecular Weight529.71 g/mol
Exact Mass529.15
IUPAC Name4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1sc(C)c(NC2=NS(=O)N=C2N[C@@H](c2ccc(C)o2)C(C)(C)C)c1O
InChIInChI=1S/C21H31N5O5S3/c1-8-26(9-2)34(29,30)20-16(27)15(13(4)32-20)22-18-19(25-33(28)24-18)23-17(21(5,6)7)14-11-10-12(3)31-14/h10-11,17,27H,8-9H2,1-7H3,(H,22,24)(H,23,25)/t17-,33?/m0/s1
InChIKeyUQWBZHMONNKWGG-PELDHITCSA-N
XLogP3.87
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide?
The IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide (CID 15959464) is 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide?
The canonical SMILES for 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1sc(C)c(NC2=NS(=O)N=C2N[C@@H](c2ccc(C)o2)C(C)(C)C)c1O.
What is the InChIKey of 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide?
The InChIKey is UQWBZHMONNKWGG-PELDHITCSA-N. The full InChI is InChI=1S/C21H31N5O5S3/c1-8-26(9-2)34(29,30)20-16(27)15(13(4)32-20)22-18-19(25-33(28)24-18)23-17(21(5,6)7)14-11-10-12(3)31-14/h10-11,17,27H,8-9H2,1-7H3,(H,22,24)(H,23,25)/t17-,33?/m0/s1.
What are the key properties of 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide?
4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide has a molecular weight of 529.71 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 15959464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).