2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline

C19H23BrN6S — CID 46281772

IUPAC2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
SMILESCCN1CCN(c2nnc(-n3cccc3CNc3ccccc3Br)s2)CC1
InChIInChI=1S/C19H23BrN6S/c1-2-24-10-12-25(13-11-24)18-22-23-19(27-18)26-9-5-6-15(26)14-21-17-8-4-3-7-16(17)20/h3-9,21H,2,10-14H2,1H3
InChIKeyLJBWNZXHZZWPTA-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.85
Rot. Bonds6

About 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline

2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline (PubChem CID 46281772) has the molecular formula C19H23BrN6S and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
PubChem CID46281772
Molecular FormulaC19H23BrN6S
Molecular Weight447.41 g/mol
Exact Mass446.09
IUPAC Name2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
SMILESCCN1CCN(c2nnc(-n3cccc3CNc3ccccc3Br)s2)CC1
InChIInChI=1S/C19H23BrN6S/c1-2-24-10-12-25(13-11-24)18-22-23-19(27-18)26-9-5-6-15(26)14-21-17-8-4-3-7-16(17)20/h3-9,21H,2,10-14H2,1H3
InChIKeyLJBWNZXHZZWPTA-UHFFFAOYSA-N
XLogP3.85
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
The IUPAC name of 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline (CID 46281772) is 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline.
What is the SMILES notation for 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
The canonical SMILES for 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline is CCN1CCN(c2nnc(-n3cccc3CNc3ccccc3Br)s2)CC1.
What is the InChIKey of 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
The InChIKey is LJBWNZXHZZWPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6S/c1-2-24-10-12-25(13-11-24)18-22-23-19(27-18)26-9-5-6-15(26)14-21-17-8-4-3-7-16(17)20/h3-9,21H,2,10-14H2,1H3.
What are the key properties of 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline has a molecular weight of 447.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline is sourced from PubChem (CID 46281772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).