methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H23N5O5S — CID 2228491

IUPACmethyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccccc2)n1C
InChIInChI=1S/C22H23N5O5S/c1-27-19(17(12-28)24-20(30)14-8-4-3-5-9-14)25-26-22(27)33-13-18(29)23-16-11-7-6-10-15(16)21(31)32-2/h3-11,17,28H,12-13H2,1-2H3,(H,23,29)(H,24,30)/t17-/m0/s1
InChIKeyGMRSQPCAKVUPJP-KRWDZBQOSA-N
MW469.52 g/mol
LogP1.80
Rot. Bonds9

About methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2228491) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2228491
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Namemethyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccccc2)n1C
InChIInChI=1S/C22H23N5O5S/c1-27-19(17(12-28)24-20(30)14-8-4-3-5-9-14)25-26-22(27)33-13-18(29)23-16-11-7-6-10-15(16)21(31)32-2/h3-11,17,28H,12-13H2,1-2H3,(H,23,29)(H,24,30)/t17-/m0/s1
InChIKeyGMRSQPCAKVUPJP-KRWDZBQOSA-N
XLogP1.80
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[[5-(1-benzamido-2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2973529
methyl 2-[[2-[[5-(1-benzamidoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4527627
methyl 3-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2224465
methyl 2-[[2-[[4-methyl-5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5201599
N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2224054
methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3404629
N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1248462
N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 1252255
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 1252256
N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124550043
methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361283
methyl 2-[[2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4266155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2228491) is methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccccc2)n1C.
What is the InChIKey of methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is GMRSQPCAKVUPJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-27-19(17(12-28)24-20(30)14-8-4-3-5-9-14)25-26-22(27)33-13-18(29)23-16-11-7-6-10-15(16)21(31)32-2/h3-11,17,28H,12-13H2,1-2H3,(H,23,29)(H,24,30)/t17-/m0/s1.
What are the key properties of methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 469.52 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2228491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).