4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde

C23H30N4O3S — CID 45221367

IUPAC4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2ccc(OCCC3CCCCN3C(=O)c3cncs3)cc2)CC1
InChIInChI=1S/C23H30N4O3S/c28-18-26-12-10-25(11-13-26)16-19-4-6-21(7-5-19)30-14-8-20-3-1-2-9-27(20)23(29)22-15-24-17-31-22/h4-7,15,17-18,20H,1-3,8-14,16H2
InChIKeyFIPAACYQTRSARG-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.88
Rot. Bonds8

About 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde

4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde (PubChem CID 45221367) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
PubChem CID45221367
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2ccc(OCCC3CCCCN3C(=O)c3cncs3)cc2)CC1
InChIInChI=1S/C23H30N4O3S/c28-18-26-12-10-25(11-13-26)16-19-4-6-21(7-5-19)30-14-8-20-3-1-2-9-27(20)23(29)22-15-24-17-31-22/h4-7,15,17-18,20H,1-3,8-14,16H2
InChIKeyFIPAACYQTRSARG-UHFFFAOYSA-N
XLogP2.88
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
CID 26339706
[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 45226739
[(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 26336635
[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 124969741
[(3S)-3-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 29152498
[2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone
CID 10179058
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 110903145
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
piperidin-1-yl-[(2S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methanone
CID 118766603
3-[(2R)-1-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]piperidin-2-yl]propanoic acid
CID 124691573
[(2R)-2-(1H-pyrazol-5-yl)piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 124641151
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
CID 17013777

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde (CID 45221367) is 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde is O=CN1CCN(Cc2ccc(OCCC3CCCCN3C(=O)c3cncs3)cc2)CC1.
What is the InChIKey of 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde?
The InChIKey is FIPAACYQTRSARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c28-18-26-12-10-25(11-13-26)16-19-4-6-21(7-5-19)30-14-8-20-3-1-2-9-27(20)23(29)22-15-24-17-31-22/h4-7,15,17-18,20H,1-3,8-14,16H2.
What are the key properties of 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde?
4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde has a molecular weight of 442.59 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 45221367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).