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

C20H29N5O4S3 — CID 71069488

IUPACN,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
SMILESCC[C@@H](Nc1nsnc1N(C)c1c(C)sc(S(=O)(=O)N(CC)CC)c1O)c1cc(C)co1
InChIInChI=1S/C20H29N5O4S3/c1-7-14(15-10-12(4)11-29-15)21-18-19(23-31-22-18)24(6)16-13(5)30-20(17(16)26)32(27,28)25(8-2)9-3/h10-11,14,26H,7-9H2,1-6H3,(H,21,22)/t14-/m1/s1
InChIKeyLDURNDGFENMJAC-CQSZACIVSA-N
MW499.68 g/mol
LogP4.88
Rot. Bonds10

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

N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 71069488) has the molecular formula C20H29N5O4S3 and a molecular weight of 499.68 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
PubChem CID71069488
Molecular FormulaC20H29N5O4S3
Molecular Weight499.68 g/mol
Exact Mass499.14
IUPAC NameN,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
SMILESCC[C@@H](Nc1nsnc1N(C)c1c(C)sc(S(=O)(=O)N(CC)CC)c1O)c1cc(C)co1
InChIInChI=1S/C20H29N5O4S3/c1-7-14(15-10-12(4)11-29-15)21-18-19(23-31-22-18)24(6)16-13(5)30-20(17(16)26)32(27,28)25(8-2)9-3/h10-11,14,26H,7-9H2,1-6H3,(H,21,22)/t14-/m1/s1
InChIKeyLDURNDGFENMJAC-CQSZACIVSA-N
XLogP4.88
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
The IUPAC name of N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 71069488) is N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-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-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
The canonical SMILES for N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CC[C@@H](Nc1nsnc1N(C)c1c(C)sc(S(=O)(=O)N(CC)CC)c1O)c1cc(C)co1.
What is the InChIKey of N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
The InChIKey is LDURNDGFENMJAC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N5O4S3/c1-7-14(15-10-12(4)11-29-15)21-18-19(23-31-22-18)24(6)16-13(5)30-20(17(16)26)32(27,28)25(8-2)9-3/h10-11,14,26H,7-9H2,1-6H3,(H,21,22)/t14-/m1/s1.
What are the key properties of N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 499.68 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-hydroxy-5-methyl-4-[methyl-[4-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 71069488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).