2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C26H33N5O2S — CID 25410033

IUPAC2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCCc1cccc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C26H33N5O2S/c1-3-21-10-7-11-23(18-21)31-25(30-14-16-33-17-15-30)28-29-26(31)34-19-24(32)27-20(2)12-13-22-8-5-4-6-9-22/h4-11,18,20H,3,12-17,19H2,1-2H3,(H,27,32)/t20-/m0/s1
InChIKeyVDCUPUGYKVOWHI-FQEVSTJZSA-N
MW479.65 g/mol
LogP3.90
Rot. Bonds10

About 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 25410033) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID25410033
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCCc1cccc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C26H33N5O2S/c1-3-21-10-7-11-23(18-21)31-25(30-14-16-33-17-15-30)28-29-26(31)34-19-24(32)27-20(2)12-13-22-8-5-4-6-9-22/h4-11,18,20H,3,12-17,19H2,1-2H3,(H,27,32)/t20-/m0/s1
InChIKeyVDCUPUGYKVOWHI-FQEVSTJZSA-N
XLogP3.90
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-diethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626764
N-(2-cyclopentylpyrazol-3-yl)-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16563965
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42902692
4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 42021400
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 46827047
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17405936
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
N-[2,6-di(propan-2-yl)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762452
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55403485
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40967216

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 25410033) is 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is CCc1cccc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nnc2N2CCOCC2)c1.
What is the InChIKey of 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is VDCUPUGYKVOWHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-3-21-10-7-11-23(18-21)31-25(30-14-16-33-17-15-30)28-29-26(31)34-19-24(32)27-20(2)12-13-22-8-5-4-6-9-22/h4-11,18,20H,3,12-17,19H2,1-2H3,(H,27,32)/t20-/m0/s1.
What are the key properties of 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 479.65 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 25410033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).