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

C17H22N4OS — CID 811293

IUPAC1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C17H22N4OS/c1-2-16(22)20-9-6-10-21(12-11-20)17-18-15(19-23-17)13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyAAPJSJCESUQWLJ-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.58
Rot. Bonds4

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

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 811293) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID811293
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C17H22N4OS/c1-2-16(22)20-9-6-10-21(12-11-20)17-18-15(19-23-17)13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyAAPJSJCESUQWLJ-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
CID 7236970
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
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)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 4043281
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4984029
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 3890789
ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one (CID 811293) is 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is AAPJSJCESUQWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-2-16(22)20-9-6-10-21(12-11-20)17-18-15(19-23-17)13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3.
What are the key properties of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 330.46 g/mol, XLogP of 2.58, 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)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 811293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).