N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide

C22H25F2N3O4S2 — CID 67215158

IUPACN-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
SMILESCOC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCNS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C22H25F2N3O4S2/c1-15(31-2)21(28)27-22(16-8-5-4-6-9-16,12-7-13-25-33(3,29)30)32-20(26-27)18-14-17(23)10-11-19(18)24/h4-6,8-11,14-15,25H,7,12-13H2,1-3H3
InChIKeyWJKNKXPLOSEDOM-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.42
Rot. Bonds9

About N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide

N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide (PubChem CID 67215158) has the molecular formula C22H25F2N3O4S2 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
PubChem CID67215158
Molecular FormulaC22H25F2N3O4S2
Molecular Weight497.59 g/mol
Exact Mass497.13
IUPAC NameN-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
SMILESCOC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCNS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C22H25F2N3O4S2/c1-15(31-2)21(28)27-22(16-8-5-4-6-9-16,12-7-13-25-33(3,29)30)32-20(26-27)18-14-17(23)10-11-19(18)24/h4-6,8-11,14-15,25H,7,12-13H2,1-3H3
InChIKeyWJKNKXPLOSEDOM-UHFFFAOYSA-N
XLogP3.42
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
CID 59192990
(2S)-1-[5-(2,5-difluorophenyl)-2-(6-fluoro-3-iminohexyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 157247159
2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 86639130
N'-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68546538
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
1-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 87495403
(2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 68545660
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide (CID 67215158) is N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide is COC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCNS(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide?
The InChIKey is WJKNKXPLOSEDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4S2/c1-15(31-2)21(28)27-22(16-8-5-4-6-9-16,12-7-13-25-33(3,29)30)32-20(26-27)18-14-17(23)10-11-19(18)24/h4-6,8-11,14-15,25H,7,12-13H2,1-3H3.
What are the key properties of N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide?
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide has a molecular weight of 497.59 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide is sourced from PubChem (CID 67215158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).