3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

C18H20F3N3OS — CID 55414521

IUPAC3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)14-4-6-16(22-13-14)23-8-2-9-24(11-10-23)17(25)7-5-15-3-1-12-26-15/h1,3-4,6,12-13H,2,5,7-11H2
InChIKeyWSSRLEFBULBVMS-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.83
Rot. Bonds4

About 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55414521) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID55414521
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)14-4-6-16(22-13-14)23-8-2-9-24(11-10-23)17(25)7-5-15-3-1-12-26-15/h1,3-4,6,12-13H,2,5,7-11H2
InChIKeyWSSRLEFBULBVMS-UHFFFAOYSA-N
XLogP3.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
[3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea
CID 55497474
6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 138809073
1-(4-pyridin-2-ylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 9119477
N-(2-thiophen-2-ylethylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27123049
N-(2-thiophen-2-ylethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9040790
3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 55414455
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide
CID 55489173
(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 38710863
[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46517348
N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide
CID 24503995

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (CID 55414521) is 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1cccs1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WSSRLEFBULBVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c19-18(20,21)14-4-6-16(22-13-14)23-8-2-9-24(11-10-23)17(25)7-5-15-3-1-12-26-15/h1,3-4,6,12-13H,2,5,7-11H2.
What are the key properties of 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 383.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55414521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).