N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

C22H25N5O3S — CID 34773169

IUPACN-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccccc3C)n2C)c1
InChIInChI=1S/C22H25N5O3S/c1-15-8-5-6-11-18(15)21-24-25-22(27(21)3)31-14-20(29)26(2)13-19(28)23-16-9-7-10-17(12-16)30-4/h5-12H,13-14H2,1-4H3,(H,23,28)
InChIKeyQNZSESUBXIRDST-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.99
Rot. Bonds8

About N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 34773169) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID34773169
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccccc3C)n2C)c1
InChIInChI=1S/C22H25N5O3S/c1-15-8-5-6-11-18(15)21-24-25-22(27(21)3)31-14-20(29)26(2)13-19(28)23-16-9-7-10-17(12-16)30-4/h5-12H,13-14H2,1-4H3,(H,23,28)
InChIKeyQNZSESUBXIRDST-UHFFFAOYSA-N
XLogP2.99
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 34773169) is N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is COc1cccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccccc3C)n2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is QNZSESUBXIRDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-8-5-6-11-18(15)21-24-25-22(27(21)3)31-14-20(29)26(2)13-19(28)23-16-9-7-10-17(12-16)30-4/h5-12H,13-14H2,1-4H3,(H,23,28).
What are the key properties of N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 439.54 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 34773169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).