[2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone

C24H30N2O2S — CID 154449474

IUPAC[2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone
SMILESCCCCCCN1CCC(c2c(N)sc3ccc(C(=O)c4ccco4)cc23)CC1
InChIInChI=1S/C24H30N2O2S/c1-2-3-4-5-12-26-13-10-17(11-14-26)22-19-16-18(8-9-21(19)29-24(22)25)23(27)20-7-6-15-28-20/h6-9,15-17H,2-5,10-14,25H2,1H3
InChIKeyXZSDLAUGQWCMHQ-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.07
Rot. Bonds8

About [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone

[2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone (PubChem CID 154449474) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone
PubChem CID154449474
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name[2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone
SMILESCCCCCCN1CCC(c2c(N)sc3ccc(C(=O)c4ccco4)cc23)CC1
InChIInChI=1S/C24H30N2O2S/c1-2-3-4-5-12-26-13-10-17(11-14-26)22-19-16-18(8-9-21(19)29-24(22)25)23(27)20-7-6-15-28-20/h6-9,15-17H,2-5,10-14,25H2,1H3
InChIKeyXZSDLAUGQWCMHQ-UHFFFAOYSA-N
XLogP6.07
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone?
The IUPAC name of [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone (CID 154449474) is [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone?
The canonical SMILES for [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone is CCCCCCN1CCC(c2c(N)sc3ccc(C(=O)c4ccco4)cc23)CC1.
What is the InChIKey of [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone?
The InChIKey is XZSDLAUGQWCMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-2-3-4-5-12-26-13-10-17(11-14-26)22-19-16-18(8-9-21(19)29-24(22)25)23(27)20-7-6-15-28-20/h6-9,15-17H,2-5,10-14,25H2,1H3.
What are the key properties of [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone?
[2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone has a molecular weight of 410.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(1-hexylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 154449474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).