5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol

C18H21FN6OS — CID 174101053

IUPAC5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol
SMILES[H]/N=C/C(=CN)c1cc(O)c(-c2nnc(N3CC4(CCNCC4)C3)s2)c(F)c1
InChIInChI=1S/C18H21FN6OS/c19-13-5-11(12(7-20)8-21)6-14(26)15(13)16-23-24-17(27-16)25-9-18(10-25)1-3-22-4-2-18/h5-8,20,22,26H,1-4,9-10,21H2/b12-8?,20-7+
InChIKeyJFULWIZYVKFZSU-FWZUVDCISA-N
MW388.47 g/mol
LogP2.19
Rot. Bonds4

About 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol

5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol (PubChem CID 174101053) has the molecular formula C18H21FN6OS and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol.

Molecular Properties

Compound Name5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol
PubChem CID174101053
Molecular FormulaC18H21FN6OS
Molecular Weight388.47 g/mol
Exact Mass388.15
IUPAC Name5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol
SMILES[H]/N=C/C(=CN)c1cc(O)c(-c2nnc(N3CC4(CCNCC4)C3)s2)c(F)c1
InChIInChI=1S/C18H21FN6OS/c19-13-5-11(12(7-20)8-21)6-14(26)15(13)16-23-24-17(27-16)25-9-18(10-25)1-3-22-4-2-18/h5-8,20,22,26H,1-4,9-10,21H2/b12-8?,20-7+
InChIKeyJFULWIZYVKFZSU-FWZUVDCISA-N
XLogP2.19
TPSA111.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol?
The IUPAC name of 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol (CID 174101053) is 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol.
What is the SMILES notation for 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol?
The canonical SMILES for 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol is [H]/N=C/C(=CN)c1cc(O)c(-c2nnc(N3CC4(CCNCC4)C3)s2)c(F)c1.
What is the InChIKey of 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol?
The InChIKey is JFULWIZYVKFZSU-FWZUVDCISA-N. The full InChI is InChI=1S/C18H21FN6OS/c19-13-5-11(12(7-20)8-21)6-14(26)15(13)16-23-24-17(27-16)25-9-18(10-25)1-3-22-4-2-18/h5-8,20,22,26H,1-4,9-10,21H2/b12-8?,20-7+.
What are the key properties of 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol?
5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol has a molecular weight of 388.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-iminoprop-1-en-2-yl)-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol is sourced from PubChem (CID 174101053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).