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

C19H19F2N5S3 — CID 90269247

IUPAC3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCc1ccc(C2(CCCN)SC(c3cc(F)ccc3F)=NN2c2nnc(C)s2)s1
InChIInChI=1S/C19H19F2N5S3/c1-11-4-7-16(27-11)19(8-3-9-22)26(18-24-23-12(2)28-18)25-17(29-19)14-10-13(20)5-6-15(14)21/h4-7,10H,3,8-9,22H2,1-2H3
InChIKeyJXLHZGNCPXWMRS-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.00
Rot. Bonds6

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

3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 90269247) has the molecular formula C19H19F2N5S3 and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID90269247
Molecular FormulaC19H19F2N5S3
Molecular Weight451.59 g/mol
Exact Mass451.08
IUPAC Name3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCc1ccc(C2(CCCN)SC(c3cc(F)ccc3F)=NN2c2nnc(C)s2)s1
InChIInChI=1S/C19H19F2N5S3/c1-11-4-7-16(27-11)19(8-3-9-22)26(18-24-23-12(2)28-18)25-17(29-19)14-10-13(20)5-6-15(14)21/h4-7,10H,3,8-9,22H2,1-2H3
InChIKeyJXLHZGNCPXWMRS-UHFFFAOYSA-N
XLogP5.00
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 90269247) is 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine is Cc1ccc(C2(CCCN)SC(c3cc(F)ccc3F)=NN2c2nnc(C)s2)s1.
What is the InChIKey of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is JXLHZGNCPXWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5S3/c1-11-4-7-16(27-11)19(8-3-9-22)26(18-24-23-12(2)28-18)25-17(29-19)14-10-13(20)5-6-15(14)21/h4-7,10H,3,8-9,22H2,1-2H3.
What are the key properties of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 451.59 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 90269247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).