2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal

C22H22ClN3O2S — CID 174659584

IUPAC2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal
SMILESO=CC(COc1ccccc1)N1CCCCC1c1nc(-c2ccc(Cl)nc2)cs1
InChIInChI=1S/C22H22ClN3O2S/c23-21-10-9-16(12-24-21)19-15-29-22(25-19)20-8-4-5-11-26(20)17(13-27)14-28-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,15,17,20H,4-5,8,11,14H2
InChIKeyCKGBOWXPEDUTQO-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.03
Rot. Bonds7

About 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal

2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal (PubChem CID 174659584) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal.

Molecular Properties

Compound Name2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal
PubChem CID174659584
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal
SMILESO=CC(COc1ccccc1)N1CCCCC1c1nc(-c2ccc(Cl)nc2)cs1
InChIInChI=1S/C22H22ClN3O2S/c23-21-10-9-16(12-24-21)19-15-29-22(25-19)20-8-4-5-11-26(20)17(13-27)14-28-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,15,17,20H,4-5,8,11,14H2
InChIKeyCKGBOWXPEDUTQO-UHFFFAOYSA-N
XLogP5.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal?
The IUPAC name of 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal (CID 174659584) is 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal.
What is the SMILES notation for 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal?
The canonical SMILES for 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal is O=CC(COc1ccccc1)N1CCCCC1c1nc(-c2ccc(Cl)nc2)cs1.
What is the InChIKey of 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal?
The InChIKey is CKGBOWXPEDUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-21-10-9-16(12-24-21)19-15-29-22(25-19)20-8-4-5-11-26(20)17(13-27)14-28-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,15,17,20H,4-5,8,11,14H2.
What are the key properties of 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal?
2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal has a molecular weight of 427.96 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal is sourced from PubChem (CID 174659584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).