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

C21H26N4O4S — CID 163368442

IUPAC2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1OC
InChIInChI=1S/C21H26N4O4S/c1-14(26)23-21-22-12-17(30-21)13-25-8-6-15(7-9-25)10-20(27)24-16-4-5-18(28-2)19(11-16)29-3/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyFTDNNXAYOYSHPF-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.28
Rot. Bonds7

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

2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 163368442) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID163368442
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1OC
InChIInChI=1S/C21H26N4O4S/c1-14(26)23-21-22-12-17(30-21)13-25-8-6-15(7-9-25)10-20(27)24-16-4-5-18(28-2)19(11-16)29-3/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyFTDNNXAYOYSHPF-UHFFFAOYSA-N
XLogP3.28
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 6462201
1-(3,4-Dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea
CID 155564634
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-methoxyphenyl)acetamide
CID 163368410
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 163368444
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-[(4-methoxyphenyl)methyl]acetamide
CID 163368455
N-Benzo[1,3]dioxol-5-yl-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205573
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205574
2-((3-(4-methoxyphenyl)-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(thiazol-2-yl)acetamide
CID 3373843
1-(3,4-Dimethoxy-5-pyridin-3-ylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 127036477
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 5197182
N-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]thiazol-2-amine
CID 15956091
N-(3,4-dimethoxyphenyl)-2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 51002931

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide (CID 163368442) is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1OC.
What is the InChIKey of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is FTDNNXAYOYSHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14(26)23-21-22-12-17(30-21)13-25-8-6-15(7-9-25)10-20(27)24-16-4-5-18(28-2)19(11-16)29-3/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H,22,23,26).
What are the key properties of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide?
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 430.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 163368442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).