N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C26H31N5O2S — CID 21379226

IUPACN-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1C(CC(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C26H31N5O2S/c1-4-15-31-24(22(16-19(2)3)28-25(33)21-13-9-6-10-14-21)29-30-26(31)34-18-23(32)27-17-20-11-7-5-8-12-20/h4-14,19,22H,1,15-18H2,2-3H3,(H,27,32)(H,28,33)
InChIKeyWDYFLWLVWFLKKQ-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.39
Rot. Bonds12

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

N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 21379226) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID21379226
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC NameN-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1C(CC(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C26H31N5O2S/c1-4-15-31-24(22(16-19(2)3)28-25(33)21-13-9-6-10-14-21)29-30-26(31)34-18-23(32)27-17-20-11-7-5-8-12-20/h4-14,19,22H,1,15-18H2,2-3H3,(H,27,32)(H,28,33)
InChIKeyWDYFLWLVWFLKKQ-UHFFFAOYSA-N
XLogP4.39
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.39
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-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126362063
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-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379175
N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379165
N-[1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379173
N-[1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379164
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
2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide
CID 2215280
N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
CID 2224247
N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639684
N-benzyl-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640392
N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717260

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 21379226) is N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is C=CCn1c(SCC(=O)NCc2ccccc2)nnc1C(CC(C)C)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is WDYFLWLVWFLKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-4-15-31-24(22(16-19(2)3)28-25(33)21-13-9-6-10-14-21)29-30-26(31)34-18-23(32)27-17-20-11-7-5-8-12-20/h4-14,19,22H,1,15-18H2,2-3H3,(H,27,32)(H,28,33).
What are the key properties of N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 477.63 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 21379226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).