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

C19H27N5O4S3 — CID 71069487

IUPACN,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
SMILESCC[C@@H](Nc1nsnc1Nc1csc(S(=O)(=O)N(CC)CC)c1OC)c1ccc(C)o1
InChIInChI=1S/C19H27N5O4S3/c1-6-13(15-10-9-12(4)28-15)20-17-18(23-30-22-17)21-14-11-29-19(16(14)27-5)31(25,26)24(7-2)8-3/h9-11,13H,6-8H2,1-5H3,(H,20,22)(H,21,23)/t13-/m1/s1
InChIKeyMJMBELVTRHHKON-CYBMUJFWSA-N
MW485.66 g/mol
LogP4.85
Rot. Bonds11

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

N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 71069487) has the molecular formula C19H27N5O4S3 and a molecular weight of 485.66 g/mol. Its IUPAC name is N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
PubChem CID71069487
Molecular FormulaC19H27N5O4S3
Molecular Weight485.66 g/mol
Exact Mass485.12
IUPAC NameN,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
SMILESCC[C@@H](Nc1nsnc1Nc1csc(S(=O)(=O)N(CC)CC)c1OC)c1ccc(C)o1
InChIInChI=1S/C19H27N5O4S3/c1-6-13(15-10-9-12(4)28-15)20-17-18(23-30-22-17)21-14-11-29-19(16(14)27-5)31(25,26)24(7-2)8-3/h9-11,13H,6-8H2,1-5H3,(H,20,22)(H,21,23)/t13-/m1/s1
InChIKeyMJMBELVTRHHKON-CYBMUJFWSA-N
XLogP4.85
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
The IUPAC name of N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 71069487) is N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-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-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
The canonical SMILES for N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CC[C@@H](Nc1nsnc1Nc1csc(S(=O)(=O)N(CC)CC)c1OC)c1ccc(C)o1.
What is the InChIKey of N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
The InChIKey is MJMBELVTRHHKON-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27N5O4S3/c1-6-13(15-10-9-12(4)28-15)20-17-18(23-30-22-17)21-14-11-29-19(16(14)27-5)31(25,26)24(7-2)8-3/h9-11,13H,6-8H2,1-5H3,(H,20,22)(H,21,23)/t13-/m1/s1.
What are the key properties of N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 485.66 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methoxy-4-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 71069487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).