N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

C22H24BrN5O2S — CID 126138030

IUPACN-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H24BrN5O2S/c1-4-28-20(15(3)24-21(30)16-7-5-6-14(2)12-16)26-27-22(28)31-13-19(29)25-18-10-8-17(23)9-11-18/h5-12,15H,4,13H2,1-3H3,(H,24,30)(H,25,29)/t15-/m0/s1
InChIKeyJGSPKGWPHOUYLE-HNNXBMFYSA-N
MW502.44 g/mol
LogP4.59
Rot. Bonds8

About N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 126138030) has the molecular formula C22H24BrN5O2S and a molecular weight of 502.44 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
PubChem CID126138030
Molecular FormulaC22H24BrN5O2S
Molecular Weight502.44 g/mol
Exact Mass501.08
IUPAC NameN-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H24BrN5O2S/c1-4-28-20(15(3)24-21(30)16-7-5-6-14(2)12-16)26-27-22(28)31-13-19(29)25-18-10-8-17(23)9-11-18/h5-12,15H,4,13H2,1-3H3,(H,24,30)(H,25,29)/t15-/m0/s1
InChIKeyJGSPKGWPHOUYLE-HNNXBMFYSA-N
XLogP4.59
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[[4-ethyl-5-[(1S)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2194515
N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126129103
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 1021726
N-[(1S)-1-[5-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 41245232
N-[(1R)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155505
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126360392
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126143157
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126349220
N-[(1S)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136437
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136445
3-methyl-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126338444
propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126135126

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 126138030) is N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The InChIKey is JGSPKGWPHOUYLE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24BrN5O2S/c1-4-28-20(15(3)24-21(30)16-7-5-6-14(2)12-16)26-27-22(28)31-13-19(29)25-18-10-8-17(23)9-11-18/h5-12,15H,4,13H2,1-3H3,(H,24,30)(H,25,29)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 502.44 g/mol, XLogP of 4.59, 8 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-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 126138030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).