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

C20H24N4O3S — CID 163368410

IUPAC2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-14(25)22-20-21-12-18(28-20)13-24-9-7-15(8-10-24)11-19(26)23-16-3-5-17(27-2)6-4-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)(H,21,22,25)
InChIKeyPBGPOMYPGXXNLZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.27
Rot. Bonds6

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

2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide (PubChem CID 163368410) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide
PubChem CID163368410
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-14(25)22-20-21-12-18(28-20)13-24-9-7-15(8-10-24)11-19(26)23-16-3-5-17(27-2)6-4-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)(H,21,22,25)
InChIKeyPBGPOMYPGXXNLZ-UHFFFAOYSA-N
XLogP3.27
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide (CID 163368410) is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1.
What is the InChIKey of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide?
The InChIKey is PBGPOMYPGXXNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14(25)22-20-21-12-18(28-20)13-24-9-7-15(8-10-24)11-19(26)23-16-3-5-17(27-2)6-4-16/h3-6,11-12H,7-10,13H2,1-2H3,(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-methoxyphenyl)acetamide?
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxyphenyl)acetamide is sourced from PubChem (CID 163368410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).