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

C21H26N4O3S — CID 163368455

IUPAC2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
InChIInChI=1S/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyLXUWDDYPJUVINL-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.95
Rot. Bonds7

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

2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 163368455) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID163368455
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
InChIInChI=1S/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyLXUWDDYPJUVINL-UHFFFAOYSA-N
XLogP2.95
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.95
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)methyl]acetamide?
The IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide (CID 163368455) is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=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)methyl]acetamide?
The InChIKey is LXUWDDYPJUVINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 2.95, 7 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)methyl]acetamide is sourced from PubChem (CID 163368455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).