N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C26H28N4O3S — CID 177377616

IUPACN-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cccc(C#CC2(OCc3ccccc3)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1
InChIInChI=1S/C26H28N4O3S/c1-20(31)28-25-27-17-23(34-25)18-30-15-13-26(14-16-30,33-19-21-7-4-3-5-8-21)12-11-22-9-6-10-24(29-22)32-2/h3-10,17H,13-16,18-19H2,1-2H3,(H,27,28,31)
InChIKeyPMSVNLJBHGPRHZ-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.11
Rot. Bonds7

About N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377616) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377616
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cccc(C#CC2(OCc3ccccc3)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1
InChIInChI=1S/C26H28N4O3S/c1-20(31)28-25-27-17-23(34-25)18-30-15-13-26(14-16-30,33-19-21-7-4-3-5-8-21)12-11-22-9-6-10-24(29-22)32-2/h3-10,17H,13-16,18-19H2,1-2H3,(H,27,28,31)
InChIKeyPMSVNLJBHGPRHZ-UHFFFAOYSA-N
XLogP4.11
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-{3-[3-(Piperidin-4-Yl)propoxy]phenyl}-N-[4-(Pyridin-4-Yl)-1,3-Thiazol-2-Yl]acetamide
CID 60097413
2-(2-methylphenoxy)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 8123738
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]thio}-N-1,3-thiazol-2-ylacetamide
CID 1258567
2-[3-(3-piperidin-1-ylpropoxy)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097393
2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097457
2-[3-(2-morpholin-4-ylethoxy)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097467
2-(3-(3-(n-Methyl-piperidin-4-yl)-propoxy)-phenyl)-n-(4-pyridin-4-yl-thiazol-2-yl)-acetamide
CID 60097469
2-[3-(3-Piperazin-1-yl-propoxy)-phenyl]-n-(4-pyridin-4-yl-thiazol-2-yl)-acetamide
CID 60097495
2-[3-(2-piperidin-1-ylethoxy)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097525
2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097624
2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097631
1-[(3-Methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405962

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377616) is N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is COc1cccc(C#CC2(OCc3ccccc3)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1.
What is the InChIKey of N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is PMSVNLJBHGPRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-20(31)28-25-27-17-23(34-25)18-30-15-13-26(14-16-30,33-19-21-7-4-3-5-8-21)12-11-22-9-6-10-24(29-22)32-2/h3-10,17H,13-16,18-19H2,1-2H3,(H,27,28,31).
What are the key properties of N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 476.60 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-phenylmethoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).