2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide

C20H24N6O3S2 — CID 2969475

IUPAC2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1
InChIInChI=1S/C20H24N6O3S2/c1-12-10-30-19(21-12)23-17(28)11-31-20-25-24-18(26(20)3)13(2)22-16(27)9-14-5-7-15(29-4)8-6-14/h5-8,10,13H,9,11H2,1-4H3,(H,22,27)(H,21,23,28)
InChIKeyYJRVJSAIFSKOJZ-UHFFFAOYSA-N
MW460.59 g/mol
LogP2.74
Rot. Bonds9

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

2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 2969475) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID2969475
Molecular FormulaC20H24N6O3S2
Molecular Weight460.59 g/mol
Exact Mass460.14
IUPAC Name2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1
InChIInChI=1S/C20H24N6O3S2/c1-12-10-30-19(21-12)23-17(28)11-31-20-25-24-18(26(20)3)13(2)22-16(27)9-14-5-7-15(29-4)8-6-14/h5-8,10,13H,9,11H2,1-4H3,(H,22,27)(H,21,23,28)
InChIKeyYJRVJSAIFSKOJZ-UHFFFAOYSA-N
XLogP2.74
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 2969475) is 2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is YJRVJSAIFSKOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-12-10-30-19(21-12)23-17(28)11-31-20-25-24-18(26(20)3)13(2)22-16(27)9-14-5-7-15(29-4)8-6-14/h5-8,10,13H,9,11H2,1-4H3,(H,22,27)(H,21,23,28).
What are the key properties of 2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 460.59 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 2969475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).