3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid

C39H49Br2N7O7S2 — CID 165077317

IUPAC3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(C(=O)O)s1.Cc1c(Br)cccc1CC(=O)c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)s1.Cc1c(N)cccc1Br
InChIInChI=1S/C20H24BrN3O3S.C12H17N3O4S.C7H8BrN/c1-12-13(7-5-8-14(12)21)11-16(25)18-23-22-17(28-18)15-9-6-10-24(15)19(26)27-20(2,3)4;1-12(2,3)19-11(18)15-6-4-5-7(15)8-13-14-9(20-8)10(16)17;1-5-6(8)3-2-4-7(5)9/h5,7-8,15H,6,9-11H2,1-4H3;7H,4-6H2,1-3H3,(H,16,17);2-4H,9H2,1H3/t15-;7-;/m00./s1
InChIKeyUNIJEHPQLIXWDR-YRVYYPCYSA-N
MW951.80 g/mol
LogP9.75
Rot. Bonds6

About 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid

3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid (PubChem CID 165077317) has the molecular formula C39H49Br2N7O7S2 and a molecular weight of 951.80 g/mol. Its IUPAC name is 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid
PubChem CID165077317
Molecular FormulaC39H49Br2N7O7S2
Molecular Weight951.80 g/mol
Exact Mass949.15
IUPAC Name3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(C(=O)O)s1.Cc1c(Br)cccc1CC(=O)c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)s1.Cc1c(N)cccc1Br
InChIInChI=1S/C20H24BrN3O3S.C12H17N3O4S.C7H8BrN/c1-12-13(7-5-8-14(12)21)11-16(25)18-23-22-17(28-18)15-9-6-10-24(15)19(26)27-20(2,3)4;1-12(2,3)19-11(18)15-6-4-5-7(15)8-13-14-9(20-8)10(16)17;1-5-6(8)3-2-4-7(5)9/h5,7-8,15H,6,9-11H2,1-4H3;7H,4-6H2,1-3H3,(H,16,17);2-4H,9H2,1H3/t15-;7-;/m00./s1
InChIKeyUNIJEHPQLIXWDR-YRVYYPCYSA-N
XLogP9.75
TPSA191.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.80
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate
CID 160925372
tert-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate
CID 139893826
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
CID 139893814
tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
CID 139893817
tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 165393528
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid?
The IUPAC name of 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid (CID 165077317) is 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid.
What is the SMILES notation for 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid?
The canonical SMILES for 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(C(=O)O)s1.Cc1c(Br)cccc1CC(=O)c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)s1.Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid?
The InChIKey is UNIJEHPQLIXWDR-YRVYYPCYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S.C12H17N3O4S.C7H8BrN/c1-12-13(7-5-8-14(12)21)11-16(25)18-23-22-17(28-18)15-9-6-10-24(15)19(26)27-20(2,3)4;1-12(2,3)19-11(18)15-6-4-5-7(15)8-13-14-9(20-8)10(16)17;1-5-6(8)3-2-4-7(5)9/h5,7-8,15H,6,9-11H2,1-4H3;7H,4-6H2,1-3H3,(H,16,17);2-4H,9H2,1H3/t15-;7-;/m00./s1.
What are the key properties of 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid?
3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid has a molecular weight of 951.80 g/mol, XLogP of 9.75, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid is sourced from PubChem (CID 165077317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).