2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane

C33H46F3N5OSSn — CID 161219452

IUPAC2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2cc(C(F)(F)F)cc(-c3nccs3)c2o1
InChIInChI=1S/C16H15F3N4OS.C5H4N.3C4H9.Sn/c1-9-8-20-2-4-23(9)15-22-12-7-10(16(17,18)19)6-11(13(12)24-15)14-21-3-5-25-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-7,9,20H,2,4,8H2,1H3;1-4H;3*1,3-4H2,2H3;/t9-;;;;;/m0...../s1
InChIKeyUXHSWMNCSIKREX-SADGAIANSA-N
MW736.54 g/mol
LogP8.91
Rot. Bonds12

About 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane

2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane (PubChem CID 161219452) has the molecular formula C33H46F3N5OSSn and a molecular weight of 736.54 g/mol. Its IUPAC name is 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane.

Molecular Properties

Compound Name2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
PubChem CID161219452
Molecular FormulaC33H46F3N5OSSn
Molecular Weight736.54 g/mol
Exact Mass737.24
IUPAC Name2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2cc(C(F)(F)F)cc(-c3nccs3)c2o1
InChIInChI=1S/C16H15F3N4OS.C5H4N.3C4H9.Sn/c1-9-8-20-2-4-23(9)15-22-12-7-10(16(17,18)19)6-11(13(12)24-15)14-21-3-5-25-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-7,9,20H,2,4,8H2,1H3;1-4H;3*1,3-4H2,2H3;/t9-;;;;;/m0...../s1
InChIKeyUXHSWMNCSIKREX-SADGAIANSA-N
XLogP8.91
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.54
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 10407312
US9896452, Example 13
CID 89748237
Morcamilast
CID 176507610
4-[5-[4-[(5,7-Dimethyl-1,3-benzoxazol-2-yl)amino]-3-fluorophenyl]-1,3-thiazol-2-yl]oxan-4-ol
CID 25106846
[2-[(1,3-Benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 71715900
N-(thiazol-2-yl)-2-(3-(trifluoromethyl)phenyl)benzo[d]oxazole-7-carboxamide
CID 86664556
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
CID 86763300
15-Fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene
CID 89904866
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[(5-methyl-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 117732633
5-chloro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
CID 117815836
4,5-difluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 117815843
4,5-difluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-pyridin-2-yl-1,3-benzoxazole
CID 117815846

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?
The IUPAC name of 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane (CID 161219452) is 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane.
What is the SMILES notation for 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?
The canonical SMILES for 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2cc(C(F)(F)F)cc(-c3nccs3)c2o1.
What is the InChIKey of 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?
The InChIKey is UXHSWMNCSIKREX-SADGAIANSA-N. The full InChI is InChI=1S/C16H15F3N4OS.C5H4N.3C4H9.Sn/c1-9-8-20-2-4-23(9)15-22-12-7-10(16(17,18)19)6-11(13(12)24-15)14-21-3-5-25-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-7,9,20H,2,4,8H2,1H3;1-4H;3*1,3-4H2,2H3;/t9-;;;;;/m0...../s1.
What are the key properties of 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?
2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane has a molecular weight of 736.54 g/mol, XLogP of 8.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane is sourced from PubChem (CID 161219452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).