tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate

C25H23N5O6S — CID 18372467

IUPACtert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)C(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1cccc2c1OCO2
InChIInChI=1S/C25H23N5O6S/c1-25(2,3)36-22(33)18(14-7-4-8-16-20(14)35-12-34-16)27-23-29-30-24(37-23)28-21(32)15-10-9-13-6-5-11-26-17(13)19(15)31/h4-11,18,31H,12H2,1-3H3,(H,27,29)(H,28,30,32)
InChIKeyZSDRVMRBDJTUQS-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate

tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate (PubChem CID 18372467) has the molecular formula C25H23N5O6S and a molecular weight of 521.56 g/mol. Its IUPAC name is tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate
PubChem CID18372467
Molecular FormulaC25H23N5O6S
Molecular Weight521.56 g/mol
Exact Mass521.14
IUPAC Nametert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)C(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1cccc2c1OCO2
InChIInChI=1S/C25H23N5O6S/c1-25(2,3)36-22(33)18(14-7-4-8-16-20(14)35-12-34-16)27-23-29-30-24(37-23)28-21(32)15-10-9-13-6-5-11-26-17(13)19(15)31/h4-11,18,31H,12H2,1-3H3,(H,27,29)(H,28,30,32)
InChIKeyZSDRVMRBDJTUQS-UHFFFAOYSA-N
XLogP4.27
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 67590838
(7S)-7-(1,3-benzodioxol-4-yl)-16-hydroxy-9-oxo-19-thia-3,4,6,8,18-pentazatetracyclo[8.5.3.12,5.013,17]nonadeca-1(16),2,4,10(18),11,13(17),14-heptaene-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 136468470
ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate
CID 18344961
ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate
CID 18344962
2-(1,3-Benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid
CID 18344966
2-(1,3-Benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid
CID 18344967
Ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate
CID 18345016
Methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate
CID 18345019
N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
CID 18345040
tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate
CID 18345046
Tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 18345047
Tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate
CID 18345048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate (CID 18372467) is tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate is CC(C)(C)OC(=O)C(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1cccc2c1OCO2.
What is the InChIKey of tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate?
The InChIKey is ZSDRVMRBDJTUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6S/c1-25(2,3)36-22(33)18(14-7-4-8-16-20(14)35-12-34-16)27-23-29-30-24(37-23)28-21(32)15-10-9-13-6-5-11-26-17(13)19(15)31/h4-11,18,31H,12H2,1-3H3,(H,27,29)(H,28,30,32).
What are the key properties of tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate?
tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate has a molecular weight of 521.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate is sourced from PubChem (CID 18372467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).