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

C20H26N4OS — CID 5162481

IUPAC[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C20H26N4OS/c25-19(17-9-4-5-10-17)23-11-6-12-24(14-13-23)20-21-18(22-26-20)15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2
InChIKeyWZRNQWQKKITSSX-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.36
Rot. Bonds4

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

[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone (PubChem CID 5162481) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
PubChem CID5162481
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C20H26N4OS/c25-19(17-9-4-5-10-17)23-11-6-12-24(14-13-23)20-21-18(22-26-20)15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2
InChIKeyWZRNQWQKKITSSX-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
1-[4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3899521
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 3927173
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 5211157
1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 5236137
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4984029
cyclopentyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332977
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7482379

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone (CID 5162481) is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone?
The InChIKey is WZRNQWQKKITSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c25-19(17-9-4-5-10-17)23-11-6-12-24(14-13-23)20-21-18(22-26-20)15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2.
What are the key properties of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone?
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone has a molecular weight of 370.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 5162481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).