4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one

C25H21F2N5O2S — CID 144938234

IUPAC4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one
SMILESCc1nc(C(=O)N2CCC[C@@]23CC3n2ncn(-c3ccccc3F)c2=O)c(-c2ccccc2F)s1
InChIInChI=1S/C25H21F2N5O2S/c1-15-29-21(22(35-15)16-7-2-3-8-17(16)26)23(33)31-12-6-11-25(31)13-20(25)32-24(34)30(14-28-32)19-10-5-4-9-18(19)27/h2-5,7-10,14,20H,6,11-13H2,1H3/t20?,25-/m0/s1
InChIKeyGRKFZTJHZYGUMD-KUXBLMNESA-N
MW493.54 g/mol
LogP4.36
Rot. Bonds4

About 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one

4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one (PubChem CID 144938234) has the molecular formula C25H21F2N5O2S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one
PubChem CID144938234
Molecular FormulaC25H21F2N5O2S
Molecular Weight493.54 g/mol
Exact Mass493.14
IUPAC Name4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one
SMILESCc1nc(C(=O)N2CCC[C@@]23CC3n2ncn(-c3ccccc3F)c2=O)c(-c2ccccc2F)s1
InChIInChI=1S/C25H21F2N5O2S/c1-15-29-21(22(35-15)16-7-2-3-8-17(16)26)23(33)31-12-6-11-25(31)13-20(25)32-24(34)30(14-28-32)19-10-5-4-9-18(19)27/h2-5,7-10,14,20H,6,11-13H2,1H3/t20?,25-/m0/s1
InChIKeyGRKFZTJHZYGUMD-KUXBLMNESA-N
XLogP4.36
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-oxo-7-phenyl-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-5(4H)-yl)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 30836490
5-(3-fluorobenzyl)-7-phenyl-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-4(5H)-one
CID 30836504
5-(2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)-7-(4-fluorophenyl)-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-4(5H)-one
CID 44046643
N-(2,4-difluorophenyl)-2-(7-(4-fluorophenyl)-4-oxo-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-5(4H)-yl)acetamide
CID 44046645
N-(4-fluorobenzyl)-2-(7-(4-fluorophenyl)-4-oxo-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-5(4H)-yl)acetamide
CID 44046648
N-(2-ethylphenyl)-2-(7-(4-fluorophenyl)-4-oxo-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-5(4H)-yl)acetamide
CID 44046657
5-(2-(indolin-1-yl)-2-oxoethyl)-7-phenyl-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-4(5H)-one
CID 30836473
7-(4-fluorophenyl)-5-(2-(indolin-1-yl)-2-oxoethyl)-2-methylthiazolo[4,5-d]pyridazin-4(5H)-one
CID 16906230
2-(7-(4-fluorophenyl)-2-methyl-4-oxothiazolo[4,5-d]pyridazin-5(4H)-yl)-N-methyl-N-phenylacetamide
CID 16906295
N-(4-ethylphenyl)-2-(7-(4-fluorophenyl)-4-oxo-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-5(4H)-yl)acetamide
CID 30836525
N-(2-fluorophenyl)-2-(7-(4-fluorophenyl)-4-oxo-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-5(4H)-yl)acetamide
CID 30836527
N-(3-fluorophenyl)-2-(7-(4-fluorophenyl)-4-oxo-2-(pyrrolidin-1-yl)thiazolo[4,5-d]pyridazin-5(4H)-yl)acetamide
CID 44046644

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one (CID 144938234) is 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one is Cc1nc(C(=O)N2CCC[C@@]23CC3n2ncn(-c3ccccc3F)c2=O)c(-c2ccccc2F)s1.
What is the InChIKey of 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one?
The InChIKey is GRKFZTJHZYGUMD-KUXBLMNESA-N. The full InChI is InChI=1S/C25H21F2N5O2S/c1-15-29-21(22(35-15)16-7-2-3-8-17(16)26)23(33)31-12-6-11-25(31)13-20(25)32-24(34)30(14-28-32)19-10-5-4-9-18(19)27/h2-5,7-10,14,20H,6,11-13H2,1H3/t20?,25-/m0/s1.
What are the key properties of 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one?
4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 493.54 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 144938234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).