N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C24H27N5O2S — CID 40989449

IUPACN-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C24H27N5O2S/c1-3-16-29-22(18(2)26-23(31)20-12-8-5-9-13-20)27-28-24(29)32-17-21(30)25-15-14-19-10-6-4-7-11-19/h3-13,18H,1,14-17H2,2H3,(H,25,30)(H,26,31)/t18-/m0/s1
InChIKeyAGBTVWQCCAWKPI-SFHVURJKSA-N
MW449.58 g/mol
LogP3.41
Rot. Bonds11

About N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 40989449) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID40989449
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C24H27N5O2S/c1-3-16-29-22(18(2)26-23(31)20-12-8-5-9-13-20)27-28-24(29)32-17-21(30)25-15-14-19-10-6-4-7-11-19/h3-13,18H,1,14-17H2,2H3,(H,25,30)(H,26,31)/t18-/m0/s1
InChIKeyAGBTVWQCCAWKPI-SFHVURJKSA-N
XLogP3.41
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144854
N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126359558
N-[(1S)-1-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126356357
N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379226
N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5132770
4-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124550190
N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 28523439
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361393
2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17262434
N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126349222
N-[(1R)-1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126349875
N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
CID 2224247

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 40989449) is N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is AGBTVWQCCAWKPI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-3-16-29-22(18(2)26-23(31)20-12-8-5-9-13-20)27-28-24(29)32-17-21(30)25-15-14-19-10-6-4-7-11-19/h3-13,18H,1,14-17H2,2H3,(H,25,30)(H,26,31)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 449.58 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 40989449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).