1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane

C17H21FN2S — CID 56890611

IUPAC1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESFc1ccccc1CN1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C17H21FN2S/c18-17-5-2-1-4-16(17)13-20-8-3-7-19(9-10-20)12-15-6-11-21-14-15/h1-2,4-6,11,14H,3,7-10,12-13H2
InChIKeyOWSDXCGSCLTNKQ-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.60
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane

1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (PubChem CID 56890611) has the molecular formula C17H21FN2S and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
PubChem CID56890611
Molecular FormulaC17H21FN2S
Molecular Weight304.43 g/mol
Exact Mass304.14
IUPAC Name1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESFc1ccccc1CN1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C17H21FN2S/c18-17-5-2-1-4-16(17)13-20-8-3-7-19(9-10-20)12-15-6-11-21-14-15/h1-2,4-6,11,14H,3,7-10,12-13H2
InChIKeyOWSDXCGSCLTNKQ-UHFFFAOYSA-N
XLogP3.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 5173894
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 23961062
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 3343047
2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86885212
1-(2-bromoethyl)-4-[(2-fluorophenyl)methyl]piperazine
CID 80674131
1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane
CID 56884854
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (CID 56890611) is 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is Fc1ccccc1CN1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The InChIKey is OWSDXCGSCLTNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2S/c18-17-5-2-1-4-16(17)13-20-8-3-7-19(9-10-20)12-15-6-11-21-14-15/h1-2,4-6,11,14H,3,7-10,12-13H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane has a molecular weight of 304.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 56890611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).