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

C18H22N4OS — CID 133499216

IUPAC[4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1
InChIInChI=1S/C18H22N4OS/c23-17(15-7-8-15)21-9-4-10-22(12-11-21)18-20-19-16(24-18)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2
InChIKeyQMFUJJYCEPDSPH-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.58
Rot. Bonds4

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

[4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 133499216) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is [4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID133499216
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name[4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1
InChIInChI=1S/C18H22N4OS/c23-17(15-7-8-15)21-9-4-10-22(12-11-21)18-20-19-16(24-18)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2
InChIKeyQMFUJJYCEPDSPH-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 133466002
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 133466492
cyclopropyl-[4-(5-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165434688
[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133456080
2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 133456853
2-[4-(5-benzyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-N-(4-chlorophenyl)acetamide
CID 133451787
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 82484782

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 133499216) is [4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1.
What is the InChIKey of [4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is QMFUJJYCEPDSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c23-17(15-7-8-15)21-9-4-10-22(12-11-21)18-20-19-16(24-18)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2.
What are the key properties of [4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 342.47 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 [4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 133499216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).