propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C24H26ClN5O5S — CID 2965793

IUPACpropan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(=O)OC(C)C)ccc3Cl)n2C)cc1
InChIInChI=1S/C24H26ClN5O5S/c1-14(2)35-23(33)16-7-10-18(25)19(11-16)27-21(31)13-36-24-29-28-20(30(24)3)12-26-22(32)15-5-8-17(34-4)9-6-15/h5-11,14H,12-13H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyPYLPNQORJHJLSJ-UHFFFAOYSA-N
MW532.02 g/mol
LogP3.70
Rot. Bonds10

About propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2965793) has the molecular formula C24H26ClN5O5S and a molecular weight of 532.02 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2965793
Molecular FormulaC24H26ClN5O5S
Molecular Weight532.02 g/mol
Exact Mass531.13
IUPAC Namepropan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(=O)OC(C)C)ccc3Cl)n2C)cc1
InChIInChI=1S/C24H26ClN5O5S/c1-14(2)35-23(33)16-7-10-18(25)19(11-16)27-21(31)13-36-24-29-28-20(30(24)3)12-26-22(32)15-5-8-17(34-4)9-6-15/h5-11,14H,12-13H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyPYLPNQORJHJLSJ-UHFFFAOYSA-N
XLogP3.70
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3893743
methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5024371
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
methyl 4-chloro-3-[[2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3295539
4-chloro-3-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4563002
4-methoxy-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126356370
4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5138022
4-methyl-N-[[4-methyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2212664
propan-2-yl 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3881929
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126339509
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335799
propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3516057

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2965793) is propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(=O)OC(C)C)ccc3Cl)n2C)cc1.
What is the InChIKey of propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is PYLPNQORJHJLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O5S/c1-14(2)35-23(33)16-7-10-18(25)19(11-16)27-21(31)13-36-24-29-28-20(30(24)3)12-26-22(32)15-5-8-17(34-4)9-6-15/h5-11,14H,12-13H2,1-4H3,(H,26,32)(H,27,31).
What are the key properties of propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 532.02 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2965793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).