N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide

C17H19FN4O2S3 — CID 66878455

IUPACN-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CCN(C)S(=O)(=O)c1cccs1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C17H19FN4O2S3/c1-21(9-10-22(2)27(23,24)16-4-3-11-25-16)17-19-15(20-26-17)12-13-5-7-14(18)8-6-13/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFAGHNHBCOULRFC-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.09
Rot. Bonds8

About N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide

N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 66878455) has the molecular formula C17H19FN4O2S3 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide
PubChem CID66878455
Molecular FormulaC17H19FN4O2S3
Molecular Weight426.56 g/mol
Exact Mass426.07
IUPAC NameN-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CCN(C)S(=O)(=O)c1cccs1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C17H19FN4O2S3/c1-21(9-10-22(2)27(23,24)16-4-3-11-25-16)17-19-15(20-26-17)12-13-5-7-14(18)8-6-13/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFAGHNHBCOULRFC-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide
CID 66879324
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine
CID 66878742
4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide
CID 67245434
N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 66878799
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid
CID 4204133
N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide
CID 66878303
N-[3-(4-fluorophenoxy)propyl]-N-methylthiophene-2-sulfonamide
CID 39967068
N-ethyl-N-methylthiophene-2-sulfonamide;hydrochloride
CID 130616398
N'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 66879400
N-butyl-N-methylthiophene-2-sulfonamide
CID 4992196
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-(4-phenylbutan-2-yl)acetamide
CID 3568628
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7355977

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide (CID 66878455) is N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide is CN(CCN(C)S(=O)(=O)c1cccs1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is FAGHNHBCOULRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S3/c1-21(9-10-22(2)27(23,24)16-4-3-11-25-16)17-19-15(20-26-17)12-13-5-7-14(18)8-6-13/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide?
N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 426.56 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 66878455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).