4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine

C21H30FN3S — CID 165174499

IUPAC4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine
SMILESNC1CCC(F)(CCN2CCCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C21H30FN3S/c22-21(8-5-17(23)6-9-21)10-13-24-11-2-12-25(15-14-24)19-3-1-4-20-18(19)7-16-26-20/h1,3-4,7,16-17H,2,5-6,8-15,23H2
InChIKeyIMRNODRTVYZOGC-UHFFFAOYSA-N
MW375.56 g/mol
LogP4.41
Rot. Bonds4

About 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine

4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine (PubChem CID 165174499) has the molecular formula C21H30FN3S and a molecular weight of 375.56 g/mol. Its IUPAC name is 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine
PubChem CID165174499
Molecular FormulaC21H30FN3S
Molecular Weight375.56 g/mol
Exact Mass375.21
IUPAC Name4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine
SMILESNC1CCC(F)(CCN2CCCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C21H30FN3S/c22-21(8-5-17(23)6-9-21)10-13-24-11-2-12-25(15-14-24)19-3-1-4-20-18(19)7-16-26-20/h1,3-4,7,16-17H,2,5-6,8-15,23H2
InChIKeyIMRNODRTVYZOGC-UHFFFAOYSA-N
XLogP4.41
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine?
The IUPAC name of 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine (CID 165174499) is 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine.
What is the SMILES notation for 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine?
The canonical SMILES for 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine is NC1CCC(F)(CCN2CCCN(c3cccc4sccc34)CC2)CC1.
What is the InChIKey of 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine?
The InChIKey is IMRNODRTVYZOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3S/c22-21(8-5-17(23)6-9-21)10-13-24-11-2-12-25(15-14-24)19-3-1-4-20-18(19)7-16-26-20/h1,3-4,7,16-17H,2,5-6,8-15,23H2.
What are the key properties of 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine?
4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine has a molecular weight of 375.56 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine is sourced from PubChem (CID 165174499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).