[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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Related Compounds

[2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone
CID 67667423
[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(furan-2-yl)methanone
CID 150034407
[2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone
CID 67667802
3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride
CID 171827386
[1-amino-3-(1-cyclopropylpiperidin-4-yl)indazol-5-yl]-(furan-2-yl)methanone
CID 70283696
furan-2-carboxylic acid;hexane
CID 157215891
3-benzyl-1-octylpyrrolidine
CID 58576677
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
1-(furan-2-yl)undecan-1-one
CID 15721327
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 175934210

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).