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

C23H24ClN5O4S — CID 126361283

IUPACmethyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O4S/c1-4-29-20(14(2)25-21(31)15-9-11-16(24)12-10-15)27-28-23(29)34-13-19(30)26-18-8-6-5-7-17(18)22(32)33-3/h5-12,14H,4,13H2,1-3H3,(H,25,31)(H,26,30)/t14-/m0/s1
InChIKeyFLUAISOWONOSIX-AWEZNQCLSA-N
MW502.00 g/mol
LogP3.96
Rot. Bonds9

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

methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126361283) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126361283
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Namemethyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O4S/c1-4-29-20(14(2)25-21(31)15-9-11-16(24)12-10-15)27-28-23(29)34-13-19(30)26-18-8-6-5-7-17(18)22(32)33-3/h5-12,14H,4,13H2,1-3H3,(H,25,31)(H,26,30)/t14-/m0/s1
InChIKeyFLUAISOWONOSIX-AWEZNQCLSA-N
XLogP3.96
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361971
methyl 4-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363240
methyl 2-[[2-[[5-(1-benzamidoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4527627
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363844
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363842
ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2946374
methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3404629
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1305542
4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5107083
N-[1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4043719
N-[1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3910897
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3981221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126361283) is methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is FLUAISOWONOSIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-4-29-20(14(2)25-21(31)15-9-11-16(24)12-10-15)27-28-23(29)34-13-19(30)26-18-8-6-5-7-17(18)22(32)33-3/h5-12,14H,4,13H2,1-3H3,(H,25,31)(H,26,30)/t14-/m0/s1.
What are the key properties of methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 502.00 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126361283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).