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

C24H26ClN5O4S — CID 126363269

IUPACpropyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c1
InChIInChI=1S/C24H26ClN5O4S/c1-4-12-34-23(33)16-8-7-9-17(13-16)27-20(31)14-35-24-29-28-21(30(24)3)15(2)26-22(32)18-10-5-6-11-19(18)25/h5-11,13,15H,4,12,14H2,1-3H3,(H,26,32)(H,27,31)/t15-/m0/s1
InChIKeyKILVOPHBICZCPN-HNNXBMFYSA-N
MW516.02 g/mol
LogP4.26
Rot. Bonds10

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

propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126363269) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126363269
Molecular FormulaC24H26ClN5O4S
Molecular Weight516.02 g/mol
Exact Mass515.14
IUPAC Namepropyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c1
InChIInChI=1S/C24H26ClN5O4S/c1-4-12-34-23(33)16-8-7-9-17(13-16)27-20(31)14-35-24-29-28-21(30(24)3)15(2)26-22(32)18-10-5-6-11-19(18)25/h5-11,13,15H,4,12,14H2,1-3H3,(H,26,32)(H,27,31)/t15-/m0/s1
InChIKeyKILVOPHBICZCPN-HNNXBMFYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propyl 3-[[2-[[5-[(1S)-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

propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126349238
propyl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126350769
propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126360717
propyl 3-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361497
2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126350799
methyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363167
3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126359317
propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370816
propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363305
propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126135126
3-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126355748
propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359605

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126363269) is propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c1.
What is the InChIKey of propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is KILVOPHBICZCPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-4-12-34-23(33)16-8-7-9-17(13-16)27-20(31)14-35-24-29-28-21(30(24)3)15(2)26-22(32)18-10-5-6-11-19(18)25/h5-11,13,15H,4,12,14H2,1-3H3,(H,26,32)(H,27,31)/t15-/m0/s1.
What are the key properties of propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 516.02 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126363269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).