tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

C21H22F4N4O3S — CID 121331141

IUPACtert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(F)c(C(F)(F)F)c(-c3nccs3)c2o1
InChIInChI=1S/C21H22F4N4O3S/c1-11-10-28(19(30)32-20(2,3)4)6-7-29(11)18-27-13-9-12(22)15(21(23,24)25)14(16(13)31-18)17-26-5-8-33-17/h5,8-9,11H,6-7,10H2,1-4H3/t11-/m0/s1
InChIKeyMSOUJLUKSUKGAT-NSHDSACASA-N
MW486.49 g/mol
LogP5.55
Rot. Bonds2

About tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121331141) has the molecular formula C21H22F4N4O3S and a molecular weight of 486.49 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID121331141
Molecular FormulaC21H22F4N4O3S
Molecular Weight486.49 g/mol
Exact Mass486.13
IUPAC Nametert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(F)c(C(F)(F)F)c(-c3nccs3)c2o1
InChIInChI=1S/C21H22F4N4O3S/c1-11-10-28(19(30)32-20(2,3)4)6-7-29(11)18-27-13-9-12(22)15(21(23,24)25)14(16(13)31-18)17-26-5-8-33-17/h5,8-9,11H,6-7,10H2,1-4H3/t11-/m0/s1
InChIKeyMSOUJLUKSUKGAT-NSHDSACASA-N
XLogP5.55
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 121331141) is tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(F)c(C(F)(F)F)c(-c3nccs3)c2o1.
What is the InChIKey of tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is MSOUJLUKSUKGAT-NSHDSACASA-N. The full InChI is InChI=1S/C21H22F4N4O3S/c1-11-10-28(19(30)32-20(2,3)4)6-7-29(11)18-27-13-9-12(22)15(21(23,24)25)14(16(13)31-18)17-26-5-8-33-17/h5,8-9,11H,6-7,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 486.49 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).