2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride

C18H20ClN3O2S — CID 86665225

IUPAC2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride
SMILESCl.O=Cc1ccccc1C1CC(c2csc(C3CCNCC3)n2)=NO1
InChIInChI=1S/C18H19N3O2S.ClH/c22-10-13-3-1-2-4-14(13)17-9-15(21-23-17)16-11-24-18(20-16)12-5-7-19-8-6-12;/h1-4,10-12,17,19H,5-9H2;1H
InChIKeyNLUROVMVDNIZTR-UHFFFAOYSA-N
MW377.90 g/mol
LogP3.71
Rot. Bonds4

About 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride

2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride (PubChem CID 86665225) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride
PubChem CID86665225
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride
SMILESCl.O=Cc1ccccc1C1CC(c2csc(C3CCNCC3)n2)=NO1
InChIInChI=1S/C18H19N3O2S.ClH/c22-10-13-3-1-2-4-14(13)17-9-15(21-23-17)16-11-24-18(20-16)12-5-7-19-8-6-12;/h1-4,10-12,17,19H,5-9H2;1H
InChIKeyNLUROVMVDNIZTR-UHFFFAOYSA-N
XLogP3.71
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride
CID 172995495
N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride
CID 90158245
4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 87390648
1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone
CID 150610569
4-phenyl-2-piperidin-4-yl-1,3-thiazole;dihydrochloride
CID 50988268
tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66584972
hydron;4-phenyl-2-piperidin-4-yl-1,3-thiazole;chloride
CID 71677758
4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one
CID 68629731
4-(furan-2-yl)-2-piperidin-4-yl-1,3-thiazole
CID 62541252
2-(azetidin-1-yl)-1-[4-[4-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 135362573
tert-butyl 4-[4-[5-[2-(cyclohexylmethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67244056
4-(2-methylphenyl)-2-piperidin-4-yl-1,3-thiazole
CID 55084434

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride?
The IUPAC name of 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride (CID 86665225) is 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride.
What is the SMILES notation for 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride?
The canonical SMILES for 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride is Cl.O=Cc1ccccc1C1CC(c2csc(C3CCNCC3)n2)=NO1.
What is the InChIKey of 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride?
The InChIKey is NLUROVMVDNIZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.ClH/c22-10-13-3-1-2-4-14(13)17-9-15(21-23-17)16-11-24-18(20-16)12-5-7-19-8-6-12;/h1-4,10-12,17,19H,5-9H2;1H.
What are the key properties of 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride?
2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride has a molecular weight of 377.90 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzaldehyde;hydrochloride is sourced from PubChem (CID 86665225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).