1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one

C20H21F2N3OS — CID 11545567

IUPAC1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C20H21F2N3OS/c1-2-18(26)25-20(11-6-12-23,14-7-4-3-5-8-14)27-19(24-25)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,2,6,11-12,23H2,1H3
InChIKeyPHTOSNXFLVTBNB-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.20
Rot. Bonds6

About 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one (PubChem CID 11545567) has the molecular formula C20H21F2N3OS and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one
PubChem CID11545567
Molecular FormulaC20H21F2N3OS
Molecular Weight389.47 g/mol
Exact Mass389.14
IUPAC Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C20H21F2N3OS/c1-2-18(26)25-20(11-6-12-23,14-7-4-3-5-8-14)27-19(24-25)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,2,6,11-12,23H2,1H3
InChIKeyPHTOSNXFLVTBNB-UHFFFAOYSA-N
XLogP4.20
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one?
The IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one (CID 11545567) is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one is CCC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one?
The InChIKey is PHTOSNXFLVTBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3OS/c1-2-18(26)25-20(11-6-12-23,14-7-4-3-5-8-14)27-19(24-25)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,2,6,11-12,23H2,1H3.
What are the key properties of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one?
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one has a molecular weight of 389.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one is sourced from PubChem (CID 11545567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).