N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H26N4O4S — CID 55401380

IUPACN-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc2cc(CN(C)C(=O)CSc3n[nH]c(=O)n3CC3CCCO3)ccc2c1
InChIInChI=1S/C22H26N4O4S/c1-25(12-15-5-6-17-11-18(29-2)8-7-16(17)10-15)20(27)14-31-22-24-23-21(28)26(22)13-19-4-3-9-30-19/h5-8,10-11,19H,3-4,9,12-14H2,1-2H3,(H,23,28)
InChIKeyVVAHFMRTNATWPT-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.66
Rot. Bonds8

About N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55401380) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55401380
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc2cc(CN(C)C(=O)CSc3n[nH]c(=O)n3CC3CCCO3)ccc2c1
InChIInChI=1S/C22H26N4O4S/c1-25(12-15-5-6-17-11-18(29-2)8-7-16(17)10-15)20(27)14-31-22-24-23-21(28)26(22)13-19-4-3-9-30-19/h5-8,10-11,19H,3-4,9,12-14H2,1-2H3,(H,23,28)
InChIKeyVVAHFMRTNATWPT-UHFFFAOYSA-N
XLogP2.66
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55401380) is N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc2cc(CN(C)C(=O)CSc3n[nH]c(=O)n3CC3CCCO3)ccc2c1.
What is the InChIKey of N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VVAHFMRTNATWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-25(12-15-5-6-17-11-18(29-2)8-7-16(17)10-15)20(27)14-31-22-24-23-21(28)26(22)13-19-4-3-9-30-19/h5-8,10-11,19H,3-4,9,12-14H2,1-2H3,(H,23,28).
What are the key properties of N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55401380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).