N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide

C23H24ClN5O2S — CID 126359558

IUPACN-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O2S/c1-3-13-29-21(16(2)26-22(31)18-9-11-19(24)12-10-18)27-28-23(29)32-15-20(30)25-14-17-7-5-4-6-8-17/h3-12,16H,1,13-15H2,2H3,(H,25,30)(H,26,31)/t16-/m1/s1
InChIKeyWYUWRZJQQWXQKN-MRXNPFEDSA-N
MW470.00 g/mol
LogP4.02
Rot. Bonds10

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

N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (PubChem CID 126359558) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
PubChem CID126359558
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC NameN-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O2S/c1-3-13-29-21(16(2)26-22(31)18-9-11-19(24)12-10-18)27-28-23(29)32-15-20(30)25-14-17-7-5-4-6-8-17/h3-12,16H,1,13-15H2,2H3,(H,25,30)(H,26,31)/t16-/m1/s1
InChIKeyWYUWRZJQQWXQKN-MRXNPFEDSA-N
XLogP4.02
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.02
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-[1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379226
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
N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126356517
N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717260
4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361862
4-chloro-N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126362083
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
4-chloro-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364603
4-chloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126356660
4-chloro-N-[(1S)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354669
ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361250
4-chloro-N-[(1R)-1-[5-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126365464

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (CID 126359558) is N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The InChIKey is WYUWRZJQQWXQKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-3-13-29-21(16(2)26-22(31)18-9-11-19(24)12-10-18)27-28-23(29)32-15-20(30)25-14-17-7-5-4-6-8-17/h3-12,16H,1,13-15H2,2H3,(H,25,30)(H,26,31)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide has a molecular weight of 470.00 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 126359558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).