3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide

C17H17BrN4O2S — CID 51720111

IUPAC3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCn1ccc2ccc(Br)cc21)Nc1nnc([C@@H]2CCCO2)s1
InChIInChI=1S/C17H17BrN4O2S/c18-12-4-3-11-5-7-22(13(11)10-12)8-6-15(23)19-17-21-20-16(25-17)14-2-1-9-24-14/h3-5,7,10,14H,1-2,6,8-9H2,(H,19,21,23)/t14-/m0/s1
InChIKeyXYRRDKBJJXVBIR-AWEZNQCLSA-N
MW421.32 g/mol
LogP4.14
Rot. Bonds5

About 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide

3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 51720111) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID51720111
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCn1ccc2ccc(Br)cc21)Nc1nnc([C@@H]2CCCO2)s1
InChIInChI=1S/C17H17BrN4O2S/c18-12-4-3-11-5-7-22(13(11)10-12)8-6-15(23)19-17-21-20-16(25-17)14-2-1-9-24-14/h3-5,7,10,14H,1-2,6,8-9H2,(H,19,21,23)/t14-/m0/s1
InChIKeyXYRRDKBJJXVBIR-AWEZNQCLSA-N
XLogP4.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide (CID 51720111) is 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide is O=C(CCn1ccc2ccc(Br)cc21)Nc1nnc([C@@H]2CCCO2)s1.
What is the InChIKey of 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is XYRRDKBJJXVBIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c18-12-4-3-11-5-7-22(13(11)10-12)8-6-15(23)19-17-21-20-16(25-17)14-2-1-9-24-14/h3-5,7,10,14H,1-2,6,8-9H2,(H,19,21,23)/t14-/m0/s1.
What are the key properties of 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide?
3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 421.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromoindol-1-yl)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 51720111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).