5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole

C20H28FN3O2S2 — CID 130304982

IUPAC5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole
SMILESCCc1sc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)nc1C
InChIInChI=1S/C20H28FN3O2S2/c1-6-18-14(4)22-20(27-18)24-10-9-23(12-17(24)13(2)3)15-7-8-16(21)19(11-15)28(5,25)26/h7-8,11,13,17H,6,9-10,12H2,1-5H3
InChIKeySXBKTJIWNGXMJW-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.91
Rot. Bonds5

About 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole

5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole (PubChem CID 130304982) has the molecular formula C20H28FN3O2S2 and a molecular weight of 425.60 g/mol. Its IUPAC name is 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole
PubChem CID130304982
Molecular FormulaC20H28FN3O2S2
Molecular Weight425.60 g/mol
Exact Mass425.16
IUPAC Name5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole
SMILESCCc1sc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)nc1C
InChIInChI=1S/C20H28FN3O2S2/c1-6-18-14(4)22-20(27-18)24-10-9-23(12-17(24)13(2)3)15-7-8-16(21)19(11-15)28(5,25)26/h7-8,11,13,17H,6,9-10,12H2,1-5H3
InChIKeySXBKTJIWNGXMJW-UHFFFAOYSA-N
XLogP3.91
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole (CID 130304982) is 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole is CCc1sc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)nc1C.
What is the InChIKey of 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole?
The InChIKey is SXBKTJIWNGXMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2S2/c1-6-18-14(4)22-20(27-18)24-10-9-23(12-17(24)13(2)3)15-7-8-16(21)19(11-15)28(5,25)26/h7-8,11,13,17H,6,9-10,12H2,1-5H3.
What are the key properties of 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole?
5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole has a molecular weight of 425.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 130304982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).