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

C22H22ClN5O4S — CID 3404629

IUPACmethyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)NC(=O)c2ccccc2Cl)n1C
InChIInChI=1S/C22H22ClN5O4S/c1-13(24-20(30)14-8-4-6-10-16(14)23)19-26-27-22(28(19)2)33-12-18(29)25-17-11-7-5-9-15(17)21(31)32-3/h4-11,13H,12H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyIYXYGHFXPIQVHA-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.48
Rot. Bonds8

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

methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3404629) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3404629
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Namemethyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)NC(=O)c2ccccc2Cl)n1C
InChIInChI=1S/C22H22ClN5O4S/c1-13(24-20(30)14-8-4-6-10-16(14)23)19-26-27-22(28(19)2)33-12-18(29)25-17-11-7-5-9-15(17)21(31)32-3/h4-11,13H,12H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyIYXYGHFXPIQVHA-UHFFFAOYSA-N
XLogP3.48
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-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-benzamidoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4527627
2-chloro-N-[1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5154922
2-chloro-N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126348863
methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361283
2-fluoro-N-[1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3392912
methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2228491
4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354998
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-[(1R)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 124559094
methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4539548
3,4-dichloro-N-[(1S)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361962
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126348910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3404629) is methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)NC(=O)c2ccccc2Cl)n1C.
What is the InChIKey of methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is IYXYGHFXPIQVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-13(24-20(30)14-8-4-6-10-16(14)23)19-26-27-22(28(19)2)33-12-18(29)25-17-11-7-5-9-15(17)21(31)32-3/h4-11,13H,12H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 487.97 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3404629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).