1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one

C16H20N4OS — CID 811252

IUPAC1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C16H20N4OS/c1-2-15(21)19-8-10-20(11-9-19)16-17-14(18-22-16)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyCTRADWLMRYCCHA-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.19
Rot. Bonds4

About 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 811252) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
PubChem CID811252
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C16H20N4OS/c1-2-15(21)19-8-10-20(11-9-19)16-17-14(18-22-16)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyCTRADWLMRYCCHA-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate
CID 3933827
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-phenylethanone
CID 133332976
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4984029
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 5019050
1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 3965075
(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
CID 7236970
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 3520837

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one (CID 811252) is 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is CTRADWLMRYCCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-2-15(21)19-8-10-20(11-9-19)16-17-14(18-22-16)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one?
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 316.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 811252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).