1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

C19H19F3N2O2S — CID 42320171

IUPAC1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccsc1C(=O)N1CCC(=O)N(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N2O2S/c1-13-7-11-27-17(13)18(26)23-8-6-16(25)24(10-9-23)12-14-4-2-3-5-15(14)19(20,21)22/h2-5,7,11H,6,8-10,12H2,1H3
InChIKeyXCCOZKSUAITBOV-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.95
Rot. Bonds3

About 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 42320171) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID42320171
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccsc1C(=O)N1CCC(=O)N(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N2O2S/c1-13-7-11-27-17(13)18(26)23-8-6-16(25)24(10-9-23)12-14-4-2-3-5-15(14)19(20,21)22/h2-5,7,11H,6,8-10,12H2,1H3
InChIKeyXCCOZKSUAITBOV-UHFFFAOYSA-N
XLogP3.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671
1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26325331
1-(3-methylthiophene-2-carbonyl)piperidin-4-one
CID 24696594
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938
4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 42419626
1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26337012
1-[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 146083454
1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42430143
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 9239713
8-(4-methylpiperazine-1-carbonyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepin-2-one
CID 71447390
(3-methylthiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 51143710
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
CID 79515562

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 42320171) is 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is Cc1ccsc1C(=O)N1CCC(=O)N(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is XCCOZKSUAITBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-13-7-11-27-17(13)18(26)23-8-6-16(25)24(10-9-23)12-14-4-2-3-5-15(14)19(20,21)22/h2-5,7,11H,6,8-10,12H2,1H3.
What are the key properties of 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 396.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42320171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).