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

C21H23F2N3OS — CID 11640010

IUPAC1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one
SMILESCCCC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C21H23F2N3OS/c1-2-7-19(27)26-21(12-6-13-24,15-8-4-3-5-9-15)28-20(25-26)17-14-16(22)10-11-18(17)23/h3-5,8-11,14H,2,6-7,12-13,24H2,1H3
InChIKeyLDEYXRVFHCZCRA-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.59
Rot. Bonds7

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

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one (PubChem CID 11640010) has the molecular formula C21H23F2N3OS and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one
PubChem CID11640010
Molecular FormulaC21H23F2N3OS
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one
SMILESCCCC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C21H23F2N3OS/c1-2-7-19(27)26-21(12-6-13-24,15-8-4-3-5-9-15)28-20(25-26)17-14-16(22)10-11-18(17)23/h3-5,8-11,14H,2,6-7,12-13,24H2,1H3
InChIKeyLDEYXRVFHCZCRA-UHFFFAOYSA-N
XLogP4.59
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.59
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]butan-1-one?
The IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one (CID 11640010) is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one.
What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one?
The canonical SMILES for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is LDEYXRVFHCZCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS/c1-2-7-19(27)26-21(12-6-13-24,15-8-4-3-5-9-15)28-20(25-26)17-14-16(22)10-11-18(17)23/h3-5,8-11,14H,2,6-7,12-13,24H2,1H3.
What are the key properties of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one?
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]butan-1-one has a molecular weight of 403.50 g/mol, XLogP of 4.59, 7 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]butan-1-one is sourced from PubChem (CID 11640010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).