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

C24H27N5O4S — CID 126151252

IUPACethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C24H27N5O4S/c1-5-33-23(32)18-10-12-19(13-11-18)26-20(30)14-34-24-28-27-21(29(24)4)16(3)25-22(31)17-8-6-15(2)7-9-17/h6-13,16H,5,14H2,1-4H3,(H,25,31)(H,26,30)/t16-/m0/s1
InChIKeyPRYOAZHQTWASSX-INIZCTEOSA-N
MW481.58 g/mol
LogP3.52
Rot. Bonds9

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

ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126151252) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126151252
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Nameethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C24H27N5O4S/c1-5-33-23(32)18-10-12-19(13-11-18)26-20(30)14-34-24-28-27-21(29(24)4)16(3)25-22(31)17-8-6-15(2)7-9-17/h6-13,16H,5,14H2,1-4H3,(H,25,31)(H,26,30)/t16-/m0/s1
InChIKeyPRYOAZHQTWASSX-INIZCTEOSA-N
XLogP3.52
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126177699
ethyl 4-[[2-[[4-methyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1317227
N-[(1R)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126153686
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126146100
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126353478
ethyl 4-[[2-[[5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359334
methyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357982
ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2946374
4-methyl-N-[(1R)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144922
4-methyl-N-[(1R)-1-[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126133711
4-[[2-[[5-[(1S)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 41009469
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1293102

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126151252) is ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is PRYOAZHQTWASSX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-5-33-23(32)18-10-12-19(13-11-18)26-20(30)14-34-24-28-27-21(29(24)4)16(3)25-22(31)17-8-6-15(2)7-9-17/h6-13,16H,5,14H2,1-4H3,(H,25,31)(H,26,30)/t16-/m0/s1.
What are the key properties of ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 481.58 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126151252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).