2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine

C23H28FN5O4S — CID 69192051

IUPAC2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine
SMILESCC(C)N.O=C(O)c1csc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C20H19FN4O4S.C3H9N/c21-13-3-1-12(2-4-13)17-18(19-23-15(10-30-19)20(28)29)25(11-22-17)14-5-7-24(8-6-14)16(27)9-26;1-3(2)4/h1-4,10-11,14,26H,5-9H2,(H,28,29);3H,4H2,1-2H3
InChIKeyFPGHUEYHUISNBK-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.02
Rot. Bonds5

About 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine

2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine (PubChem CID 69192051) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine
PubChem CID69192051
Molecular FormulaC23H28FN5O4S
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Name2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine
SMILESCC(C)N.O=C(O)c1csc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C20H19FN4O4S.C3H9N/c21-13-3-1-12(2-4-13)17-18(19-23-15(10-30-19)20(28)29)25(11-22-17)14-5-7-24(8-6-14)16(27)9-26;1-3(2)4/h1-4,10-11,14,26H,5-9H2,(H,28,29);3H,4H2,1-2H3
InChIKeyFPGHUEYHUISNBK-UHFFFAOYSA-N
XLogP3.02
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 164907353
tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 58752307
2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118547761
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434177
3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one
CID 139552383
4-[4-(4-fluorophenyl)-5-(1H-indazol-5-yl)imidazol-1-yl]piperidine-1-carboxylic acid
CID 174599721
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 120819745
2-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 58752258
2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 75593328
N-[(2S)-butan-2-yl]-5-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]furan-2-carboxamide
CID 95056556
N-[(2R)-butan-2-yl]-5-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]furan-2-carboxamide
CID 95056555

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine (CID 69192051) is 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine is CC(C)N.O=C(O)c1csc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C(=O)CO)CC2)n1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine?
The InChIKey is FPGHUEYHUISNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S.C3H9N/c21-13-3-1-12(2-4-13)17-18(19-23-15(10-30-19)20(28)29)25(11-22-17)14-5-7-24(8-6-14)16(27)9-26;1-3(2)4/h1-4,10-11,14,26H,5-9H2,(H,28,29);3H,4H2,1-2H3.
What are the key properties of 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine?
2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine has a molecular weight of 489.57 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine is sourced from PubChem (CID 69192051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).