5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole

C19H30FN5O2S2 — CID 144844511

IUPAC5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole
SMILESCCS(=O)(=O)CCc1cnc(N2CCN(Cc3cncn3C(F)C(C)C)CC2)s1
InChIInChI=1S/C19H30FN5O2S2/c1-4-29(26,27)10-5-17-12-22-19(28-17)24-8-6-23(7-9-24)13-16-11-21-14-25(16)18(20)15(2)3/h11-12,14-15,18H,4-10,13H2,1-3H3
InChIKeyXTMJHUPNEJUGHG-UHFFFAOYSA-N
MW443.61 g/mol
LogP2.76
Rot. Bonds9

About 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole

5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 144844511) has the molecular formula C19H30FN5O2S2 and a molecular weight of 443.61 g/mol. Its IUPAC name is 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole
PubChem CID144844511
Molecular FormulaC19H30FN5O2S2
Molecular Weight443.61 g/mol
Exact Mass443.18
IUPAC Name5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole
SMILESCCS(=O)(=O)CCc1cnc(N2CCN(Cc3cncn3C(F)C(C)C)CC2)s1
InChIInChI=1S/C19H30FN5O2S2/c1-4-29(26,27)10-5-17-12-22-19(28-17)24-8-6-23(7-9-24)13-16-11-21-14-25(16)18(20)15(2)3/h11-12,14-15,18H,4-10,13H2,1-3H3
InChIKeyXTMJHUPNEJUGHG-UHFFFAOYSA-N
XLogP2.76
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole (CID 144844511) is 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole is CCS(=O)(=O)CCc1cnc(N2CCN(Cc3cncn3C(F)C(C)C)CC2)s1.
What is the InChIKey of 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is XTMJHUPNEJUGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O2S2/c1-4-29(26,27)10-5-17-12-22-19(28-17)24-8-6-23(7-9-24)13-16-11-21-14-25(16)18(20)15(2)3/h11-12,14-15,18H,4-10,13H2,1-3H3.
What are the key properties of 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole?
5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 443.61 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfonylethyl)-2-[4-[[3-(1-fluoro-2-methylpropyl)imidazol-4-yl]methyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 144844511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).