methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate

C27H25N7O2S — CID 19029692

IUPACmethyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate
SMILESCCc1nnc(NCc2ccc(-c3ccccc3-c3nnnn3Cc3ccccc3C(=O)OC)cc2)s1
InChIInChI=1S/C27H25N7O2S/c1-3-24-29-31-27(37-24)28-16-18-12-14-19(15-13-18)21-9-6-7-11-23(21)25-30-32-33-34(25)17-20-8-4-5-10-22(20)26(35)36-2/h4-15H,3,16-17H2,1-2H3,(H,28,31)
InChIKeyBKZKJHBOJIZPTH-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.87
Rot. Bonds9

About methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate

methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate (PubChem CID 19029692) has the molecular formula C27H25N7O2S and a molecular weight of 511.61 g/mol. Its IUPAC name is methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate
PubChem CID19029692
Molecular FormulaC27H25N7O2S
Molecular Weight511.61 g/mol
Exact Mass511.18
IUPAC Namemethyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate
SMILESCCc1nnc(NCc2ccc(-c3ccccc3-c3nnnn3Cc3ccccc3C(=O)OC)cc2)s1
InChIInChI=1S/C27H25N7O2S/c1-3-24-29-31-27(37-24)28-16-18-12-14-19(15-13-18)21-9-6-7-11-23(21)25-30-32-33-34(25)17-20-8-4-5-10-22(20)26(35)36-2/h4-15H,3,16-17H2,1-2H3,(H,28,31)
InChIKeyBKZKJHBOJIZPTH-UHFFFAOYSA-N
XLogP4.87
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one
CID 19029490
methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
CID 107648318
methyl 1-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxy-3H-benzimidazol-1-ium-4-carboxylate
CID 123709792
4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzamide
CID 113341451
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419754
methyl 2-butyl-3-[[4-[2-[1-(methoxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-4-oxoquinazoline-5-carboxylate
CID 19087817
methyl 2-[[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]methyl]benzoate
CID 19939367
4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-N-methylbenzamide
CID 103933900
benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate
CID 118268344
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757
2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 19029497
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate (CID 19029692) is methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate is CCc1nnc(NCc2ccc(-c3ccccc3-c3nnnn3Cc3ccccc3C(=O)OC)cc2)s1.
What is the InChIKey of methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate?
The InChIKey is BKZKJHBOJIZPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2S/c1-3-24-29-31-27(37-24)28-16-18-12-14-19(15-13-18)21-9-6-7-11-23(21)25-30-32-33-34(25)17-20-8-4-5-10-22(20)26(35)36-2/h4-15H,3,16-17H2,1-2H3,(H,28,31).
What are the key properties of methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate?
methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate has a molecular weight of 511.61 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19029692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).