1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one

C28H41NOS2 — CID 110183361

IUPAC1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one
SMILESCCCCCCCCCCCC(=O)CCN1CCC(=C(c2ccsc2)c2ccsc2)CC1
InChIInChI=1S/C28H41NOS2/c1-2-3-4-5-6-7-8-9-10-11-27(30)14-19-29-17-12-24(13-18-29)28(25-15-20-31-22-25)26-16-21-32-23-26/h15-16,20-23H,2-14,17-19H2,1H3
InChIKeyIQVQWCWVHOYMMK-UHFFFAOYSA-N
MW471.78 g/mol
LogP8.59
Rot. Bonds15

About 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one

1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one (PubChem CID 110183361) has the molecular formula C28H41NOS2 and a molecular weight of 471.78 g/mol. Its IUPAC name is 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one.

Molecular Properties

Compound Name1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one
PubChem CID110183361
Molecular FormulaC28H41NOS2
Molecular Weight471.78 g/mol
Exact Mass471.26
IUPAC Name1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one
SMILESCCCCCCCCCCCC(=O)CCN1CCC(=C(c2ccsc2)c2ccsc2)CC1
InChIInChI=1S/C28H41NOS2/c1-2-3-4-5-6-7-8-9-10-11-27(30)14-19-29-17-12-24(13-18-29)28(25-15-20-31-22-25)26-16-21-32-23-26/h15-16,20-23H,2-14,17-19H2,1H3
InChIKeyIQVQWCWVHOYMMK-UHFFFAOYSA-N
XLogP8.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-diethoxypropyl)-4-[di(thiophen-3-yl)methylidene]piperidine
CID 110186011
1-(1,3-dioxolan-2-ylmethyl)-4-[di(thiophen-3-yl)methylidene]piperidine
CID 110183503
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
tetracosane-3,13-dione
CID 143607999
dodecan-5-one
CID 29771
1-pentadecylpiperidin-4-one
CID 10267366

Frequently Asked Questions

What is the IUPAC name of 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one?
The IUPAC name of 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one (CID 110183361) is 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one.
What is the SMILES notation for 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one?
The canonical SMILES for 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one is CCCCCCCCCCCC(=O)CCN1CCC(=C(c2ccsc2)c2ccsc2)CC1.
What is the InChIKey of 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one?
The InChIKey is IQVQWCWVHOYMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NOS2/c1-2-3-4-5-6-7-8-9-10-11-27(30)14-19-29-17-12-24(13-18-29)28(25-15-20-31-22-25)26-16-21-32-23-26/h15-16,20-23H,2-14,17-19H2,1H3.
What are the key properties of 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one?
1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one has a molecular weight of 471.78 g/mol, XLogP of 8.59, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]tetradecan-3-one is sourced from PubChem (CID 110183361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).