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

C22H28N4O3S — CID 177311787

IUPACN-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCCCOC1(C#Cc2cccc(OC)n2)CCN(Cc2cnc(NC(C)=O)s2)CC1
InChIInChI=1S/C22H28N4O3S/c1-4-14-29-22(9-8-18-6-5-7-20(25-18)28-3)10-12-26(13-11-22)16-19-15-23-21(30-19)24-17(2)27/h5-7,15H,4,10-14,16H2,1-3H3,(H,23,24,27)
InChIKeySXYVYXCZSNNKSK-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.32
Rot. Bonds7

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

N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177311787) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177311787
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCCCOC1(C#Cc2cccc(OC)n2)CCN(Cc2cnc(NC(C)=O)s2)CC1
InChIInChI=1S/C22H28N4O3S/c1-4-14-29-22(9-8-18-6-5-7-20(25-18)28-3)10-12-26(13-11-22)16-19-15-23-21(30-19)24-17(2)27/h5-7,15H,4,10-14,16H2,1-3H3,(H,23,24,27)
InChIKeySXYVYXCZSNNKSK-UHFFFAOYSA-N
XLogP3.32
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.32
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-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177311787) is N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-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-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CCCOC1(C#Cc2cccc(OC)n2)CCN(Cc2cnc(NC(C)=O)s2)CC1.
What is the InChIKey of N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is SXYVYXCZSNNKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-4-14-29-22(9-8-18-6-5-7-20(25-18)28-3)10-12-26(13-11-22)16-19-15-23-21(30-19)24-17(2)27/h5-7,15H,4,10-14,16H2,1-3H3,(H,23,24,27).
What are the key properties of N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 428.56 g/mol, XLogP of 3.32, 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-propoxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177311787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).