1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane

C18H21F3N2OS — CID 74229094

IUPAC1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)Oc1cccc(CN2CCCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C18H21F3N2OS/c19-18(20,21)24-17-4-1-3-15(11-17)12-22-6-2-7-23(9-8-22)13-16-5-10-25-14-16/h1,3-5,10-11,14H,2,6-9,12-13H2
InChIKeyOAQNFJGTMWHTNU-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.35
Rot. Bonds5

About 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane

1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane (PubChem CID 74229094) has the molecular formula C18H21F3N2OS and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
PubChem CID74229094
Molecular FormulaC18H21F3N2OS
Molecular Weight370.44 g/mol
Exact Mass370.13
IUPAC Name1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)Oc1cccc(CN2CCCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C18H21F3N2OS/c19-18(20,21)24-17-4-1-3-15(11-17)12-22-6-2-7-23(9-8-22)13-16-5-10-25-14-16/h1,3-5,10-11,14H,2,6-9,12-13H2
InChIKeyOAQNFJGTMWHTNU-UHFFFAOYSA-N
XLogP4.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 138381001
9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370625
2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
CID 97160311
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394661
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 5173894
3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527504
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
7-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75515100

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane (CID 74229094) is 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane is FC(F)(F)Oc1cccc(CN2CCCN(Cc3ccsc3)CC2)c1.
What is the InChIKey of 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane?
The InChIKey is OAQNFJGTMWHTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2OS/c19-18(20,21)24-17-4-1-3-15(11-17)12-22-6-2-7-23(9-8-22)13-16-5-10-25-14-16/h1,3-5,10-11,14H,2,6-9,12-13H2.
What are the key properties of 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane?
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane has a molecular weight of 370.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 74229094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).