4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine

C18H26FN3S — CID 69044469

IUPAC4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine
SMILESCCCCCNN1CCCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C18H26FN3S/c1-2-3-4-8-20-22-10-5-9-21(11-12-22)17-14-23-18-13-15(19)6-7-16(17)18/h6-7,13-14,20H,2-5,8-12H2,1H3
InChIKeyXGDHGNBAUNZUHP-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.25
Rot. Bonds6

About 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine

4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine (PubChem CID 69044469) has the molecular formula C18H26FN3S and a molecular weight of 335.49 g/mol. Its IUPAC name is 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine.

Molecular Properties

Compound Name4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine
PubChem CID69044469
Molecular FormulaC18H26FN3S
Molecular Weight335.49 g/mol
Exact Mass335.18
IUPAC Name4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine
SMILESCCCCCNN1CCCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C18H26FN3S/c1-2-3-4-8-20-22-10-5-9-21(11-12-22)17-14-23-18-13-15(19)6-7-16(17)18/h6-7,13-14,20H,2-5,8-12H2,1H3
InChIKeyXGDHGNBAUNZUHP-UHFFFAOYSA-N
XLogP4.25
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine?
The IUPAC name of 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine (CID 69044469) is 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine.
What is the SMILES notation for 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine?
The canonical SMILES for 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine is CCCCCNN1CCCN(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine?
The InChIKey is XGDHGNBAUNZUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3S/c1-2-3-4-8-20-22-10-5-9-21(11-12-22)17-14-23-18-13-15(19)6-7-16(17)18/h6-7,13-14,20H,2-5,8-12H2,1H3.
What are the key properties of 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine?
4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine has a molecular weight of 335.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine is sourced from PubChem (CID 69044469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).