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

C27H34FN5OS — CID 42776945

IUPAC3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(C)N(CCC(=O)N1CCN(c2ccccc2C)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C27H34FN5OS/c1-4-21(3)33(27-29-25(30-35-27)19-22-9-11-23(28)12-10-22)14-13-26(34)32-17-15-31(16-18-32)24-8-6-5-7-20(24)2/h5-12,21H,4,13-19H2,1-3H3
InChIKeyMSFJPOFRBOSPSW-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.92
Rot. Bonds9

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

3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 42776945) has the molecular formula C27H34FN5OS and a molecular weight of 495.67 g/mol. Its IUPAC name is 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID42776945
Molecular FormulaC27H34FN5OS
Molecular Weight495.67 g/mol
Exact Mass495.25
IUPAC Name3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(C)N(CCC(=O)N1CCN(c2ccccc2C)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C27H34FN5OS/c1-4-21(3)33(27-29-25(30-35-27)19-22-9-11-23(28)12-10-22)14-13-26(34)32-17-15-31(16-18-32)24-8-6-5-7-20(24)2/h5-12,21H,4,13-19H2,1-3H3
InChIKeyMSFJPOFRBOSPSW-UHFFFAOYSA-N
XLogP4.92
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (CID 42776945) is 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is CCC(C)N(CCC(=O)N1CCN(c2ccccc2C)CC1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is MSFJPOFRBOSPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5OS/c1-4-21(3)33(27-29-25(30-35-27)19-22-9-11-23(28)12-10-22)14-13-26(34)32-17-15-31(16-18-32)24-8-6-5-7-20(24)2/h5-12,21H,4,13-19H2,1-3H3.
What are the key properties of 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 495.67 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42776945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).