4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde

C18H21ClN2O2S — CID 88589430

IUPAC4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)C(c1ccc(Cl)cc1)c1nc(N2CCOCC2)sc1C=O
InChIInChI=1S/C18H21ClN2O2S/c1-12(2)16(13-3-5-14(19)6-4-13)17-15(11-22)24-18(20-17)21-7-9-23-10-8-21/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeyBJAPRVCIMCQHRU-UHFFFAOYSA-N
MW364.90 g/mol
LogP4.23
Rot. Bonds5

About 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde

4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 88589430) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
PubChem CID88589430
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)C(c1ccc(Cl)cc1)c1nc(N2CCOCC2)sc1C=O
InChIInChI=1S/C18H21ClN2O2S/c1-12(2)16(13-3-5-14(19)6-4-13)17-15(11-22)24-18(20-17)21-7-9-23-10-8-21/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeyBJAPRVCIMCQHRU-UHFFFAOYSA-N
XLogP4.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde (CID 88589430) is 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde is CC(C)C(c1ccc(Cl)cc1)c1nc(N2CCOCC2)sc1C=O.
What is the InChIKey of 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is BJAPRVCIMCQHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-12(2)16(13-3-5-14(19)6-4-13)17-15(11-22)24-18(20-17)21-7-9-23-10-8-21/h3-6,11-12,16H,7-10H2,1-2H3.
What are the key properties of 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 364.90 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 88589430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).