[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C25H28FN5O2S — CID 75118315

IUPAC[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CC(c4sc(-c5ccc(F)cc5)nc4C)NN3)CC2)cc1
InChIInChI=1S/C25H28FN5O2S/c1-16-23(34-24(27-16)17-3-5-18(26)6-4-17)21-15-22(29-28-21)25(32)31-13-11-30(12-14-31)19-7-9-20(33-2)10-8-19/h3-10,21-22,28-29H,11-15H2,1-2H3
InChIKeyAMFQWIFKOGIJMJ-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.52
Rot. Bonds5

About [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 75118315) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID75118315
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CC(c4sc(-c5ccc(F)cc5)nc4C)NN3)CC2)cc1
InChIInChI=1S/C25H28FN5O2S/c1-16-23(34-24(27-16)17-3-5-18(26)6-4-17)21-15-22(29-28-21)25(32)31-13-11-30(12-14-31)19-7-9-20(33-2)10-8-19/h3-10,21-22,28-29H,11-15H2,1-2H3
InChIKeyAMFQWIFKOGIJMJ-UHFFFAOYSA-N
XLogP3.52
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970801
3-(1,3-benzothiazol-2-yl)-N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970827
N'-(4-Ethoxyphenyl)-N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-YL]ethyl}ethanediamide
CID 7522175
(3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 134806373
(3R,5R)-5-(4-fluorophenyl)-N-(4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 134807837
(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 154636972
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 156600476
2-[4-(4-Methoxyphenyl)piperazine-1-yl]-N-[4-(2-methylthiazol-4-yl)phenyl]acetamide (5f)
CID 129625897
2-(7-(4-fluorophenyl)-2-methyl-4-oxothiazolo[4,5-d]pyridazin-5(4H)-yl)-N-(4-methoxyphenyl)acetamide
CID 16802329
3-(2-(4-fluorophenyl)-4-methylthiazol-5-yl)-N-(2-methoxybenzyl)-1H-pyrazole-5-carboxamide
CID 45498892
3-(4-Methoxyphenyl)-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one
CID 71454725
2-Methyl-7-pyrazolidin-4-yl-5-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 133081448

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 75118315) is [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)C3CC(c4sc(-c5ccc(F)cc5)nc4C)NN3)CC2)cc1.
What is the InChIKey of [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is AMFQWIFKOGIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-16-23(34-24(27-16)17-3-5-18(26)6-4-17)21-15-22(29-28-21)25(32)31-13-11-30(12-14-31)19-7-9-20(33-2)10-8-19/h3-10,21-22,28-29H,11-15H2,1-2H3.
What are the key properties of [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 481.60 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 75118315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).