N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H21N5O2S2 — CID 5275479

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(C(C)Oc3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C22H21N5O2S2/c1-15-13-30-21(23-15)24-19(28)14-31-22-26-25-20(27(22)17-9-5-3-6-10-17)16(2)29-18-11-7-4-8-12-18/h3-13,16H,14H2,1-2H3,(H,23,24,28)
InChIKeySZLZKCJVICQXGO-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.90
Rot. Bonds8

About N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5275479) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5275479
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(C(C)Oc3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C22H21N5O2S2/c1-15-13-30-21(23-15)24-19(28)14-31-22-26-25-20(27(22)17-9-5-3-6-10-17)16(2)29-18-11-7-4-8-12-18/h3-13,16H,14H2,1-2H3,(H,23,24,28)
InChIKeySZLZKCJVICQXGO-UHFFFAOYSA-N
XLogP4.90
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5275479) is N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1csc(NC(=O)CSc2nnc(C(C)Oc3ccccc3)n2-c2ccccc2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SZLZKCJVICQXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-15-13-30-21(23-15)24-19(28)14-31-22-26-25-20(27(22)17-9-5-3-6-10-17)16(2)29-18-11-7-4-8-12-18/h3-13,16H,14H2,1-2H3,(H,23,24,28).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.58 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5275479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).