2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C23H27N5O4S — CID 3164819

IUPAC2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCOc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C
InChIInChI=1S/C23H27N5O4S/c1-27-21(15-32-20-6-4-3-5-19(20)30-2)25-26-23(27)33-16-22(29)24-17-7-9-18(10-8-17)28-11-13-31-14-12-28/h3-10H,11-16H2,1-2H3,(H,24,29)
InChIKeyMBPNBGRVVWLBPO-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.97
Rot. Bonds9

About 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 3164819) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID3164819
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCOc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C
InChIInChI=1S/C23H27N5O4S/c1-27-21(15-32-20-6-4-3-5-19(20)30-2)25-26-23(27)33-16-22(29)24-17-7-9-18(10-8-17)28-11-13-31-14-12-28/h3-10H,11-16H2,1-2H3,(H,24,29)
InChIKeyMBPNBGRVVWLBPO-UHFFFAOYSA-N
XLogP2.97
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 3164819) is 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C.
What is the InChIKey of 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is MBPNBGRVVWLBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-27-21(15-32-20-6-4-3-5-19(20)30-2)25-26-23(27)33-16-22(29)24-17-7-9-18(10-8-17)28-11-13-31-14-12-28/h3-10H,11-16H2,1-2H3,(H,24,29).
What are the key properties of 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 469.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 3164819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).