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

C24H26ClN5O4S — CID 2946374

IUPACethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccc(Cl)cc3)n2CC)cc1
InChIInChI=1S/C24H26ClN5O4S/c1-4-30-21(15(3)26-22(32)16-6-10-18(25)11-7-16)28-29-24(30)35-14-20(31)27-19-12-8-17(9-13-19)23(33)34-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyMIAWWMIVRJOTAY-UHFFFAOYSA-N
MW516.02 g/mol
LogP4.35
Rot. Bonds10

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

ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2946374) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2946374
Molecular FormulaC24H26ClN5O4S
Molecular Weight516.02 g/mol
Exact Mass515.14
IUPAC Nameethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccc(Cl)cc3)n2CC)cc1
InChIInChI=1S/C24H26ClN5O4S/c1-4-30-21(15(3)26-22(32)16-6-10-18(25)11-7-16)28-29-24(30)35-14-20(31)27-19-12-8-17(9-13-19)23(33)34-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyMIAWWMIVRJOTAY-UHFFFAOYSA-N
XLogP4.35
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 4-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363240
ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361250
4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5107083
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126349220
ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357514
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126151252
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
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1305542
methyl 2-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361283
N-[1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2942341
N-[(1R)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2946374) is ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccc(Cl)cc3)n2CC)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MIAWWMIVRJOTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-4-30-21(15(3)26-22(32)16-6-10-18(25)11-7-16)28-29-24(30)35-14-20(31)27-19-12-8-17(9-13-19)23(33)34-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,26,32)(H,27,31).
What are the key properties of ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 516.02 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2946374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).