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

C20H25FN6S — CID 46281751

IUPAC3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
SMILESCCCN1CCN(c2nnc(-n3cccc3CNc3cccc(F)c3)s2)CC1
InChIInChI=1S/C20H25FN6S/c1-2-8-25-10-12-26(13-11-25)19-23-24-20(28-19)27-9-4-7-18(27)15-22-17-6-3-5-16(21)14-17/h3-7,9,14,22H,2,8,10-13,15H2,1H3
InChIKeyVTQQBMRQRQKIEZ-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.61
Rot. Bonds7

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

3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline (PubChem CID 46281751) has the molecular formula C20H25FN6S and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
PubChem CID46281751
Molecular FormulaC20H25FN6S
Molecular Weight400.53 g/mol
Exact Mass400.18
IUPAC Name3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
SMILESCCCN1CCN(c2nnc(-n3cccc3CNc3cccc(F)c3)s2)CC1
InChIInChI=1S/C20H25FN6S/c1-2-8-25-10-12-26(13-11-25)19-23-24-20(28-19)27-9-4-7-18(27)15-22-17-6-3-5-16(21)14-17/h3-7,9,14,22H,2,8,10-13,15H2,1H3
InChIKeyVTQQBMRQRQKIEZ-UHFFFAOYSA-N
XLogP3.61
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline (CID 46281751) is 3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline is CCCN1CCN(c2nnc(-n3cccc3CNc3cccc(F)c3)s2)CC1.
What is the InChIKey of 3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
The InChIKey is VTQQBMRQRQKIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6S/c1-2-8-25-10-12-26(13-11-25)19-23-24-20(28-19)27-9-4-7-18(27)15-22-17-6-3-5-16(21)14-17/h3-7,9,14,22H,2,8,10-13,15H2,1H3.
What are the key properties of 3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline?
3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline has a molecular weight of 400.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline is sourced from PubChem (CID 46281751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).