methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate

C19H19F2N3O2S — CID 11567325

IUPACmethyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate
SMILESCOC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C19H19F2N3O2S/c1-26-18(25)24-19(10-5-11-22,13-6-3-2-4-7-13)27-17(23-24)15-12-14(20)8-9-16(15)21/h2-4,6-9,12H,5,10-11,22H2,1H3
InChIKeyXYMKKNDDDKBEFS-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.03
Rot. Bonds5

About methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate

methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate (PubChem CID 11567325) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate
PubChem CID11567325
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Namemethyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate
SMILESCOC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C19H19F2N3O2S/c1-26-18(25)24-19(10-5-11-22,13-6-3-2-4-7-13)27-17(23-24)15-12-14(20)8-9-16(15)21/h2-4,6-9,12H,5,10-11,22H2,1H3
InChIKeyXYMKKNDDDKBEFS-UHFFFAOYSA-N
XLogP4.03
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate?
The IUPAC name of methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate (CID 11567325) is methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate.
What is the SMILES notation for methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate?
The canonical SMILES for methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate is COC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate?
The InChIKey is XYMKKNDDDKBEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-26-18(25)24-19(10-5-11-22,13-6-3-2-4-7-13)27-17(23-24)15-12-14(20)8-9-16(15)21/h2-4,6-9,12H,5,10-11,22H2,1H3.
What are the key properties of methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate?
methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 11567325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).