thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone

C14H19F3N2O2S — CID 124721676

IUPACthiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
SMILESC[C@@](O)(CN1CCCN(C(=O)c2ccsc2)CC1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-13(21,14(15,16)17)10-18-4-2-5-19(7-6-18)12(20)11-3-8-22-9-11/h3,8-9,21H,2,4-7,10H2,1H3/t13-/m1/s1
InChIKeyAGYZMQUUBUPOGR-CYBMUJFWSA-N
MW336.38 g/mol
LogP2.21
Rot. Bonds3

About thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone

thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone (PubChem CID 124721676) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namethiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
PubChem CID124721676
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Namethiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
SMILESC[C@@](O)(CN1CCCN(C(=O)c2ccsc2)CC1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-13(21,14(15,16)17)10-18-4-2-5-19(7-6-18)12(20)11-3-8-22-9-11/h3,8-9,21H,2,4-7,10H2,1H3/t13-/m1/s1
InChIKeyAGYZMQUUBUPOGR-CYBMUJFWSA-N
XLogP2.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60523927
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706
N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 60523998
[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56822581
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 154919335
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone
CID 60521376
(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181

Frequently Asked Questions

What is the IUPAC name of thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone (CID 124721676) is thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone is C[C@@](O)(CN1CCCN(C(=O)c2ccsc2)CC1)C(F)(F)F.
What is the InChIKey of thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is AGYZMQUUBUPOGR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-13(21,14(15,16)17)10-18-4-2-5-19(7-6-18)12(20)11-3-8-22-9-11/h3,8-9,21H,2,4-7,10H2,1H3/t13-/m1/s1.
What are the key properties of thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone?
thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 336.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 124721676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).