(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

C26H25ClN4O2S — CID 40985232

IUPAC(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(COc3ccccc3Cl)n2C)c2ccccc2)c1
InChIInChI=1S/C26H25ClN4O2S/c1-17-13-14-18(2)21(15-17)28-25(32)24(19-9-5-4-6-10-19)34-26-30-29-23(31(26)3)16-33-22-12-8-7-11-20(22)27/h4-15,24H,16H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyHAMIFPZXCWQVFQ-DEOSSOPVSA-N
MW493.03 g/mol
LogP6.14
Rot. Bonds8

About (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 40985232) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID40985232
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC Name(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(COc3ccccc3Cl)n2C)c2ccccc2)c1
InChIInChI=1S/C26H25ClN4O2S/c1-17-13-14-18(2)21(15-17)28-25(32)24(19-9-5-4-6-10-19)34-26-30-29-23(31(26)3)16-33-22-12-8-7-11-20(22)27/h4-15,24H,16H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyHAMIFPZXCWQVFQ-DEOSSOPVSA-N
XLogP6.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41141525
(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41095207
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42983284
N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 112770673
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2124641
3-[(2-chlorophenoxy)methyl]-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161503
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 40833893
N-(2,5-dimethylphenyl)-2-phenyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432882
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 21166228
(2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2432271
(2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490370
(2R)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490374

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 40985232) is (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(COc3ccccc3Cl)n2C)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is HAMIFPZXCWQVFQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-17-13-14-18(2)21(15-17)28-25(32)24(19-9-5-4-6-10-19)34-26-30-29-23(31(26)3)16-33-22-12-8-7-11-20(22)27/h4-15,24H,16H2,1-3H3,(H,28,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 493.03 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 40985232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).