3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid

C16H15BrF3N5O3S — CID 166363570

IUPAC3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESNCc1nnc(CCC(=O)Nc2c[nH]c3cc(Br)ccc23)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14BrN5OS.C2HF3O2/c15-8-1-2-9-10(5-8)17-7-11(9)18-12(21)3-4-13-19-20-14(6-16)22-13;3-2(4,5)1(6)7/h1-2,5,7,17H,3-4,6,16H2,(H,18,21);(H,6,7)
InChIKeyTUQNRQDUZNNDHM-UHFFFAOYSA-N
MW494.29 g/mol
LogP3.45
Rot. Bonds5

About 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid

3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 166363570) has the molecular formula C16H15BrF3N5O3S and a molecular weight of 494.29 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID166363570
Molecular FormulaC16H15BrF3N5O3S
Molecular Weight494.29 g/mol
Exact Mass493.00
IUPAC Name3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESNCc1nnc(CCC(=O)Nc2c[nH]c3cc(Br)ccc23)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14BrN5OS.C2HF3O2/c15-8-1-2-9-10(5-8)17-7-11(9)18-12(21)3-4-13-19-20-14(6-16)22-13;3-2(4,5)1(6)7/h1-2,5,7,17H,3-4,6,16H2,(H,18,21);(H,6,7)
InChIKeyTUQNRQDUZNNDHM-UHFFFAOYSA-N
XLogP3.45
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1H-indol-3-yl)acetamide
CID 70122849
(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid
CID 24801996
N-(6-methyl-1H-indol-3-yl)butanamide
CID 175196130
N-(6-bromo-1H-indol-3-yl)bicyclo[1.1.0]butane-1-carboxamide
CID 167945836
2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid
CID 59053148
2-amino-N-(6-bromo-1H-indol-3-yl)-2-(1-methylcyclopropyl)acetamide
CID 166276758
5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354363
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid
CID 165476099
N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide
CID 162445144
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1303674

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid (CID 166363570) is 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid is NCc1nnc(CCC(=O)Nc2c[nH]c3cc(Br)ccc23)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is TUQNRQDUZNNDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5OS.C2HF3O2/c15-8-1-2-9-10(5-8)17-7-11(9)18-12(21)3-4-13-19-20-14(6-16)22-13;3-2(4,5)1(6)7/h1-2,5,7,17H,3-4,6,16H2,(H,18,21);(H,6,7).
What are the key properties of 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid?
3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 494.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).