[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C22H21F3N4OS — CID 3890789

IUPAC[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)18-9-7-17(8-10-18)20(30)28-11-4-12-29(14-13-28)21-26-19(27-31-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2
InChIKeyNBPTUHNAWHAAOP-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.50
Rot. Bonds4

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

[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 3890789) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID3890789
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)18-9-7-17(8-10-18)20(30)28-11-4-12-29(14-13-28)21-26-19(27-31-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2
InChIKeyNBPTUHNAWHAAOP-UHFFFAOYSA-N
XLogP4.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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)-1,4-diazepan-1-yl]propan-1-one
CID 811293
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
(2-chlorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 4234641
(4-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 4272588
(3-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3896107
(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 5234346
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3944440
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 4043281

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 3890789) is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is NBPTUHNAWHAAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c23-22(24,25)18-9-7-17(8-10-18)20(30)28-11-4-12-29(14-13-28)21-26-19(27-31-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2.
What are the key properties of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 446.50 g/mol, XLogP of 4.50, 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]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3890789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).