N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C22H25N5O3S — CID 2958238

IUPACN-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1cccc(NC(=O)Cc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1
InChIInChI=1S/C22H25N5O3S/c1-15(16-8-5-4-6-9-16)23-21(29)14-31-22-26-25-19(27(22)2)13-20(28)24-17-10-7-11-18(12-17)30-3/h4-12,15H,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyGMLLAKCLVRQOJN-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.97
Rot. Bonds9

About N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 2958238) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID2958238
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1cccc(NC(=O)Cc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1
InChIInChI=1S/C22H25N5O3S/c1-15(16-8-5-4-6-9-16)23-21(29)14-31-22-26-25-19(27(22)2)13-20(28)24-17-10-7-11-18(12-17)30-3/h4-12,15H,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyGMLLAKCLVRQOJN-UHFFFAOYSA-N
XLogP2.97
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 2958238) is N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is GMLLAKCLVRQOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15(16-8-5-4-6-9-16)23-21(29)14-31-22-26-25-19(27(22)2)13-20(28)24-17-10-7-11-18(12-17)30-3/h4-12,15H,13-14H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 2958238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).