N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C26H31N5O2S — CID 126346786

IUPACN-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C26H31N5O2S/c1-6-14-31-24(23(17(2)3)28-25(33)20-10-8-7-9-11-20)29-30-26(31)34-16-22(32)27-21-15-18(4)12-13-19(21)5/h6-13,15,17,23H,1,14,16H2,2-5H3,(H,27,32)(H,28,33)/t23-/m0/s1
InChIKeyADYZETXNJFDSQI-QHCPKHFHSA-N
MW477.63 g/mol
LogP4.94
Rot. Bonds10

About N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126346786) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID126346786
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC NameN-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C26H31N5O2S/c1-6-14-31-24(23(17(2)3)28-25(33)20-10-8-7-9-11-20)29-30-26(31)34-16-22(32)27-21-15-18(4)12-13-19(21)5/h6-13,15,17,23H,1,14,16H2,2-5H3,(H,27,32)(H,28,33)/t23-/m0/s1
InChIKeyADYZETXNJFDSQI-QHCPKHFHSA-N
XLogP4.94
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.94
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-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126358503
N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356245
N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124525899
3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126364712
4-methyl-N-[(1S)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126363979
4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126363976
N-[(1R)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126358062
N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5132770
N-[(1R)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126362344
N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126363055
4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126360268
N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126363127

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126346786) is N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is ADYZETXNJFDSQI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-6-14-31-24(23(17(2)3)28-25(33)20-10-8-7-9-11-20)29-30-26(31)34-16-22(32)27-21-15-18(4)12-13-19(21)5/h6-13,15,17,23H,1,14,16H2,2-5H3,(H,27,32)(H,28,33)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 477.63 g/mol, XLogP of 4.94, 10 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-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126346786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).