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

C20H24N4O3S — CID 177377614

IUPACN-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cccc(C#CC2(OC)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1
InChIInChI=1S/C20H24N4O3S/c1-15(25)22-19-21-13-17(28-19)14-24-11-9-20(27-3,10-12-24)8-7-16-5-4-6-18(23-16)26-2/h4-6,13H,9-12,14H2,1-3H3,(H,21,22,25)
InChIKeyNEQINUMVNQRSCT-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.54
Rot. Bonds5

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

N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377614) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377614
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cccc(C#CC2(OC)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1
InChIInChI=1S/C20H24N4O3S/c1-15(25)22-19-21-13-17(28-19)14-24-11-9-20(27-3,10-12-24)8-7-16-5-4-6-18(23-16)26-2/h4-6,13H,9-12,14H2,1-3H3,(H,21,22,25)
InChIKeyNEQINUMVNQRSCT-UHFFFAOYSA-N
XLogP2.54
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377614) is N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is COc1cccc(C#CC2(OC)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1.
What is the InChIKey of N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is NEQINUMVNQRSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-15(25)22-19-21-13-17(28-19)14-24-11-9-20(27-3,10-12-24)8-7-16-5-4-6-18(23-16)26-2/h4-6,13H,9-12,14H2,1-3H3,(H,21,22,25).
What are the key properties of N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-methoxy-4-[2-(6-methoxy-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).