3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

C26H31F2N5OS — CID 3970155

IUPAC3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCCCCN(CCC(=O)N1CCN(c2ccccc2F)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C26H31F2N5OS/c1-2-3-13-33(26-29-24(30-35-26)19-20-8-10-21(27)11-9-20)14-12-25(34)32-17-15-31(16-18-32)23-7-5-4-6-22(23)28/h4-11H,2-3,12-19H2,1H3
InChIKeyOTFHMKRCXDFSIW-UHFFFAOYSA-N
MW499.63 g/mol
LogP4.75
Rot. Bonds10

About 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 3970155) has the molecular formula C26H31F2N5OS and a molecular weight of 499.63 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID3970155
Molecular FormulaC26H31F2N5OS
Molecular Weight499.63 g/mol
Exact Mass499.22
IUPAC Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCCCCN(CCC(=O)N1CCN(c2ccccc2F)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C26H31F2N5OS/c1-2-3-13-33(26-29-24(30-35-26)19-20-8-10-21(27)11-9-20)14-12-25(34)32-17-15-31(16-18-32)23-7-5-4-6-22(23)28/h4-11H,2-3,12-19H2,1H3
InChIKeyOTFHMKRCXDFSIW-UHFFFAOYSA-N
XLogP4.75
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (CID 3970155) is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is CCCCN(CCC(=O)N1CCN(c2ccccc2F)CC1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is OTFHMKRCXDFSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5OS/c1-2-3-13-33(26-29-24(30-35-26)19-20-8-10-21(27)11-9-20)14-12-25(34)32-17-15-31(16-18-32)23-7-5-4-6-22(23)28/h4-11H,2-3,12-19H2,1H3.
What are the key properties of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 499.63 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3970155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).