(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H27N5O3S — CID 40789470

IUPAC(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C23H27N5O3S/c1-15-8-7-9-16(2)20(15)25-19(29)14-24-21(30)17(3)32-23-27-26-22(31)28(23)13-12-18-10-5-4-6-11-18/h4-11,17H,12-14H2,1-3H3,(H,24,30)(H,25,29)(H,26,31)/t17-/m1/s1
InChIKeyZDDOWPIJIINPPY-QGZVFWFLSA-N
MW453.57 g/mol
LogP2.67
Rot. Bonds9

About (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40789470) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40789470
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C23H27N5O3S/c1-15-8-7-9-16(2)20(15)25-19(29)14-24-21(30)17(3)32-23-27-26-22(31)28(23)13-12-18-10-5-4-6-11-18/h4-11,17H,12-14H2,1-3H3,(H,24,30)(H,25,29)(H,26,31)/t17-/m1/s1
InChIKeyZDDOWPIJIINPPY-QGZVFWFLSA-N
XLogP2.67
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41487246
ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 94777033
(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455647
(2R)-N-(cyclopropylcarbamoyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41487444
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41496433
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(2-methylphenyl)sulfanylpropanamide
CID 60561702
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
(2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1432636
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 37032564

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40789470) is (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1.
What is the InChIKey of (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZDDOWPIJIINPPY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15-8-7-9-16(2)20(15)25-19(29)14-24-21(30)17(3)32-23-27-26-22(31)28(23)13-12-18-10-5-4-6-11-18/h4-11,17H,12-14H2,1-3H3,(H,24,30)(H,25,29)(H,26,31)/t17-/m1/s1.
What are the key properties of (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 453.57 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40789470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).