methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H25N5O4S — CID 126357077

IUPACmethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)cc1
InChIInChI=1S/C23H25N5O4S/c1-14-7-5-6-8-18(14)21(30)24-15(2)20-26-27-23(28(20)3)33-13-19(29)25-17-11-9-16(10-12-17)22(31)32-4/h5-12,15H,13H2,1-4H3,(H,24,30)(H,25,29)/t15-/m0/s1
InChIKeySOXYSRVUIJRBMX-HNNXBMFYSA-N
MW467.55 g/mol
LogP3.13
Rot. Bonds8

About methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126357077) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126357077
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Namemethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)cc1
InChIInChI=1S/C23H25N5O4S/c1-14-7-5-6-8-18(14)21(30)24-15(2)20-26-27-23(28(20)3)33-13-19(29)25-17-11-9-16(10-12-17)22(31)32-4/h5-12,15H,13H2,1-4H3,(H,24,30)(H,25,29)/t15-/m0/s1
InChIKeySOXYSRVUIJRBMX-HNNXBMFYSA-N
XLogP3.13
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2948228
N-[(1R)-1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 1292862
N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126351103
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126345147
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124548895
methyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357982
4-[[2-[[5-[(1S)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 41009469
N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2958433
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126151252
2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 41140574
N-[1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2947399
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126362951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126357077) is methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)cc1.
What is the InChIKey of methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is SOXYSRVUIJRBMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-14-7-5-6-8-18(14)21(30)24-15(2)20-26-27-23(28(20)3)33-13-19(29)25-17-11-9-16(10-12-17)22(31)32-4/h5-12,15H,13H2,1-4H3,(H,24,30)(H,25,29)/t15-/m0/s1.
What are the key properties of methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 467.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-methyl-5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126357077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).