2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide

C19H21ClN4O2S — CID 163368441

IUPAC2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)
InChIKeyPGZPFMIVALUYRH-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.92
Rot. Bonds5

About 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide

2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide (PubChem CID 163368441) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide
PubChem CID163368441
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)
InChIKeyPGZPFMIVALUYRH-UHFFFAOYSA-N
XLogP3.92
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-chlorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 603425
1-(4-Chlorophenyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 9840457
4-(3,4-dichlorophenyl)-N-(5-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 145420100
4-(4-chloro-3-methylphenyl)-N-(5-cyano-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 145420119
4-(3-chloro-4-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 145420120
4-(4-chloro-3-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 145420130
4-(4-chloro-3-methylphenyl)-N-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 145420137
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 163368403
1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 163368404
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-phenylacetamide
CID 163368412
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide
CID 163368417
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-fluorophenyl)acetamide
CID 163368427

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide (CID 163368441) is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide is CC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide?
The InChIKey is PGZPFMIVALUYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25).
What are the key properties of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide?
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide has a molecular weight of 404.92 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 163368441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).