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

C22H32N4OS — CID 4043281

IUPAC1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C22H32N4OS/c1-3-5-12-19(4-2)21(27)25-13-9-14-26(16-15-25)22-23-20(24-28-22)17-18-10-7-6-8-11-18/h6-8,10-11,19H,3-5,9,12-17H2,1-2H3
InChIKeyTUYKAWARMRHXIB-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.38
Rot. Bonds8

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

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one (PubChem CID 4043281) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
PubChem CID4043281
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C22H32N4OS/c1-3-5-12-19(4-2)21(27)25-13-9-14-26(16-15-25)22-23-20(24-28-22)17-18-10-7-6-8-11-18/h6-8,10-11,19H,3-5,9,12-17H2,1-2H3
InChIKeyTUYKAWARMRHXIB-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.38
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]-2-ethylhexan-1-one
CID 5019050
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 4311805
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 93113752
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 11903421
(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
2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 3963493
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 3890789

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The IUPAC name of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one (CID 4043281) is 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one is CCCCC(CC)C(=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]-2-ethylhexan-1-one?
The InChIKey is TUYKAWARMRHXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-3-5-12-19(4-2)21(27)25-13-9-14-26(16-15-25)22-23-20(24-28-22)17-18-10-7-6-8-11-18/h6-8,10-11,19H,3-5,9,12-17H2,1-2H3.
What are the key properties of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one has a molecular weight of 400.59 g/mol, XLogP of 4.38, 8 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]-2-ethylhexan-1-one is sourced from PubChem (CID 4043281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).