3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine

C28H27F2N5S2 — CID 68507562

IUPAC3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine
SMILESCc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCC(N)c2ccccc2C)c2ccccc2C)s1
InChIInChI=1S/C28H27F2N5S2/c1-17-8-4-6-10-21(17)25(31)14-15-28(23-11-7-5-9-18(23)2)35(27-33-32-19(3)36-27)34-26(37-28)22-16-20(29)12-13-24(22)30/h4-13,16,25H,14-15,31H2,1-3H3
InChIKeyRFZAVGUEBXYPEM-UHFFFAOYSA-N
MW535.69 g/mol
LogP6.99
Rot. Bonds7

About 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine

3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine (PubChem CID 68507562) has the molecular formula C28H27F2N5S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine
PubChem CID68507562
Molecular FormulaC28H27F2N5S2
Molecular Weight535.69 g/mol
Exact Mass535.17
IUPAC Name3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine
SMILESCc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCC(N)c2ccccc2C)c2ccccc2C)s1
InChIInChI=1S/C28H27F2N5S2/c1-17-8-4-6-10-21(17)25(31)14-15-28(23-11-7-5-9-18(23)2)35(27-33-32-19(3)36-27)34-26(37-28)22-16-20(29)12-13-24(22)30/h4-13,16,25H,14-15,31H2,1-3H3
InChIKeyRFZAVGUEBXYPEM-UHFFFAOYSA-N
XLogP6.99
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethanol
CID 68502385
3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine
CID 87573950
5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-2-(3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole
CID 68504134
CID 147457228
CID 147457228
4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide
CID 91303689
N'-[2-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68503309
2-amino-N-[1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propylamino]-1-oxopropan-2-yl]propanamide
CID 68507267
3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 90269190
1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine
CID 68785456
N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide
CID 68505728
3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 90269257
1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone
CID 70951595

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine?
The IUPAC name of 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine (CID 68507562) is 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine?
The canonical SMILES for 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine is Cc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCC(N)c2ccccc2C)c2ccccc2C)s1.
What is the InChIKey of 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine?
The InChIKey is RFZAVGUEBXYPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5S2/c1-17-8-4-6-10-21(17)25(31)14-15-28(23-11-7-5-9-18(23)2)35(27-33-32-19(3)36-27)34-26(37-28)22-16-20(29)12-13-24(22)30/h4-13,16,25H,14-15,31H2,1-3H3.
What are the key properties of 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine?
3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine has a molecular weight of 535.69 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine is sourced from PubChem (CID 68507562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).