4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide

C18H21F3N4OS — CID 74225240

IUPAC4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
SMILESCc1cc(CN2CCCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)no1
InChIInChI=1S/C18H21F3N4OS/c1-13-11-14(23-26-13)12-24-7-4-8-25(10-9-24)17(27)22-16-6-3-2-5-15(16)18(19,20)21/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,22,27)
InChIKeySMZDKJNJZDUEJH-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.91
Rot. Bonds3

About 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide

4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (PubChem CID 74225240) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
PubChem CID74225240
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
SMILESCc1cc(CN2CCCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)no1
InChIInChI=1S/C18H21F3N4OS/c1-13-11-14(23-26-13)12-24-7-4-8-25(10-9-24)17(27)22-16-6-3-2-5-15(16)18(19,20)21/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,22,27)
InChIKeySMZDKJNJZDUEJH-UHFFFAOYSA-N
XLogP3.91
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide
CID 9284434
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110646494
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111
N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxamide
CID 86907151
benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3853393
methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate
CID 3846593
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide
CID 3873381
2-(4-fluorophenyl)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110423065
(4-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423049
4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19655090
2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3670383

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (CID 74225240) is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is Cc1cc(CN2CCCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)no1.
What is the InChIKey of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is SMZDKJNJZDUEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c1-13-11-14(23-26-13)12-24-7-4-8-25(10-9-24)17(27)22-16-6-3-2-5-15(16)18(19,20)21/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,22,27).
What are the key properties of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 398.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 74225240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).