N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

C22H21N5O3S — CID 24578546

IUPACN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESCOc1cc(CNC(=O)CSc2nc3ncccn3n2)ccc1OCc1ccccc1
InChIInChI=1S/C22H21N5O3S/c1-29-19-12-17(8-9-18(19)30-14-16-6-3-2-4-7-16)13-24-20(28)15-31-22-25-21-23-10-5-11-27(21)26-22/h2-12H,13-15H2,1H3,(H,24,28)
InChIKeyZDDHNCQTJIVXIO-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.12
Rot. Bonds9

About N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (PubChem CID 24578546) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
PubChem CID24578546
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESCOc1cc(CNC(=O)CSc2nc3ncccn3n2)ccc1OCc1ccccc1
InChIInChI=1S/C22H21N5O3S/c1-29-19-12-17(8-9-18(19)30-14-16-6-3-2-4-7-16)13-24-20(28)15-31-22-25-21-23-10-5-11-27(21)26-22/h2-12H,13-15H2,1H3,(H,24,28)
InChIKeyZDDHNCQTJIVXIO-UHFFFAOYSA-N
XLogP3.12
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 24633380
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24602270
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 24602470
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
2-(diethylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 86908679
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]quinoline-5-carboxamide
CID 26031383
N-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 38934198
4-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 120559289
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (CID 24578546) is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is COc1cc(CNC(=O)CSc2nc3ncccn3n2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The InChIKey is ZDDHNCQTJIVXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-29-19-12-17(8-9-18(19)30-14-16-6-3-2-4-7-16)13-24-20(28)15-31-22-25-21-23-10-5-11-27(21)26-22/h2-12H,13-15H2,1H3,(H,24,28).
What are the key properties of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 24578546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).