1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane

C19H22FN5S — CID 654539

IUPAC1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane
SMILESFc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1
InChIInChI=1S/C19H22FN5S/c20-16-9-7-15(8-10-16)14-25-19(21-22-23-25)18(17-6-5-13-26-17)24-11-3-1-2-4-12-24/h5-10,13,18H,1-4,11-12,14H2
InChIKeyQLYRCNUDUMNWHD-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.89
Rot. Bonds5

About 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane

1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane (PubChem CID 654539) has the molecular formula C19H22FN5S and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane.

Molecular Properties

Compound Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane
PubChem CID654539
Molecular FormulaC19H22FN5S
Molecular Weight371.49 g/mol
Exact Mass371.16
IUPAC Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane
SMILESFc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1
InChIInChI=1S/C19H22FN5S/c20-16-9-7-15(8-10-16)14-25-19(21-22-23-25)18(17-6-5-13-26-17)24-11-3-1-2-4-12-24/h5-10,13,18H,1-4,11-12,14H2
InChIKeyQLYRCNUDUMNWHD-UHFFFAOYSA-N
XLogP3.89
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane 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

1H-Tetrazole, 1-benzyl-5-(2-thienyl)-
CID 561448
Benzyl-[1-(1-tert-butyl-1H-tetrazol-5-yl)-2-methyl-propyl]-thiophen-2-ylmethyl-amine
CID 648935
1-[(4-Fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 3210291
4-[(1-Phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-morpholine
CID 644519
4-[(1-Benzyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-thiomorpholine
CID 645972
1-Ethyl-4-[(4-fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 647074
1-(4-Fluorophenyl)-4-[[1-(2-phenylethyl)-5-tetrazolyl]-thiophen-2-ylmethyl]piperazine
CID 649400
1-Cyclohexyl-4-[(4-fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 650502
4-Benzyl-1-[(1-cyclopentyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperidine
CID 651241
N-[(1-cyclohexyl-5-tetrazolyl)-thiophen-2-ylmethyl]-N-(phenylmethyl)ethanamine
CID 654196
4-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-thiomorpholine
CID 654208
1-Cyclopentyl-4-[2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 655860

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane?
The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane (CID 654539) is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane.
What is the SMILES notation for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane?
The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane is Fc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1.
What is the InChIKey of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane?
The InChIKey is QLYRCNUDUMNWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5S/c20-16-9-7-15(8-10-16)14-25-19(21-22-23-25)18(17-6-5-13-26-17)24-11-3-1-2-4-12-24/h5-10,13,18H,1-4,11-12,14H2.
What are the key properties of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane?
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane has a molecular weight of 371.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane is sourced from PubChem (CID 654539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).