tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate

C29H37BrN4O2S — CID 135171943

IUPACtert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate
SMILESCC(C)CN(c1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1Nc1nc(Br)ns1)C1CCCCC1
InChIInChI=1S/C29H37BrN4O2S/c1-19(2)18-34(21-11-7-6-8-12-21)25-16-15-20(17-24(25)31-28-32-27(30)33-37-28)22-13-9-10-14-23(22)26(35)36-29(3,4)5/h9-10,13-17,19,21H,6-8,11-12,18H2,1-5H3,(H,31,32,33)
InChIKeyZCFKFGGDZLHFMX-UHFFFAOYSA-N
MW585.61 g/mol
LogP8.46
Rot. Bonds8

About tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate

tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate (PubChem CID 135171943) has the molecular formula C29H37BrN4O2S and a molecular weight of 585.61 g/mol. Its IUPAC name is tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate
PubChem CID135171943
Molecular FormulaC29H37BrN4O2S
Molecular Weight585.61 g/mol
Exact Mass584.18
IUPAC Nametert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate
SMILESCC(C)CN(c1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1Nc1nc(Br)ns1)C1CCCCC1
InChIInChI=1S/C29H37BrN4O2S/c1-19(2)18-34(21-11-7-6-8-12-21)25-16-15-20(17-24(25)31-28-32-27(30)33-37-28)22-13-9-10-14-23(22)26(35)36-29(3,4)5/h9-10,13-17,19,21H,6-8,11-12,18H2,1-5H3,(H,31,32,33)
InChIKeyZCFKFGGDZLHFMX-UHFFFAOYSA-N
XLogP8.46
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate (CID 135171943) is tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate is CC(C)CN(c1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1Nc1nc(Br)ns1)C1CCCCC1.
What is the InChIKey of tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate?
The InChIKey is ZCFKFGGDZLHFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN4O2S/c1-19(2)18-34(21-11-7-6-8-12-21)25-16-15-20(17-24(25)31-28-32-27(30)33-37-28)22-13-9-10-14-23(22)26(35)36-29(3,4)5/h9-10,13-17,19,21H,6-8,11-12,18H2,1-5H3,(H,31,32,33).
What are the key properties of tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate?
tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate has a molecular weight of 585.61 g/mol, XLogP of 8.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate is sourced from PubChem (CID 135171943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).