2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C22H21N5O2S2 — CID 1258715

IUPAC2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O
InChIInChI=1S/C22H21N5O2S2/c1-3-27-20(16-6-4-5-7-18(16)28)25-26-22(27)31-13-19(29)24-21-23-17(12-30-21)15-10-8-14(2)9-11-15/h4-12,28H,3,13H2,1-2H3,(H,23,24,29)
InChIKeyNDTCSQAAJUOCJC-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.83
Rot. Bonds7

About 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 1258715) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID1258715
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O
InChIInChI=1S/C22H21N5O2S2/c1-3-27-20(16-6-4-5-7-18(16)28)25-26-22(27)31-13-19(29)24-21-23-17(12-30-21)15-10-8-14(2)9-11-15/h4-12,28H,3,13H2,1-2H3,(H,23,24,29)
InChIKeyNDTCSQAAJUOCJC-UHFFFAOYSA-N
XLogP4.83
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 1258715) is 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O.
What is the InChIKey of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is NDTCSQAAJUOCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-3-27-20(16-6-4-5-7-18(16)28)25-26-22(27)31-13-19(29)24-21-23-17(12-30-21)15-10-8-14(2)9-11-15/h4-12,28H,3,13H2,1-2H3,(H,23,24,29).
What are the key properties of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 451.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1258715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).