5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane

C33H45F4N5OSSn — CID 159659668

IUPAC5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2c(C(F)(F)F)c(F)cc(-c3nccs3)c2o1
InChIInChI=1S/C16H14F4N4OS.C5H4N.3C4H9.Sn/c1-8-7-21-2-4-24(8)15-23-12-11(16(18,19)20)10(17)6-9(13(12)25-15)14-22-3-5-26-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-6,8,21H,2,4,7H2,1H3;1-4H;3*1,3-4H2,2H3;/t8-;;;;;/m0...../s1
InChIKeyMSQFBOGDAPHSCC-YXHBPKHSSA-N
MW754.53 g/mol
LogP9.05
Rot. Bonds12

About 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane

5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane (PubChem CID 159659668) has the molecular formula C33H45F4N5OSSn and a molecular weight of 754.53 g/mol. Its IUPAC name is 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane.

Molecular Properties

Compound Name5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
PubChem CID159659668
Molecular FormulaC33H45F4N5OSSn
Molecular Weight754.53 g/mol
Exact Mass755.23
IUPAC Name5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2c(C(F)(F)F)c(F)cc(-c3nccs3)c2o1
InChIInChI=1S/C16H14F4N4OS.C5H4N.3C4H9.Sn/c1-8-7-21-2-4-24(8)15-23-12-11(16(18,19)20)10(17)6-9(13(12)25-15)14-22-3-5-26-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-6,8,21H,2,4,7H2,1H3;1-4H;3*1,3-4H2,2H3;/t8-;;;;;/m0...../s1
InChIKeyMSQFBOGDAPHSCC-YXHBPKHSSA-N
XLogP9.05
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.53
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane with MolForge

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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
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),8,14,16-heptaen-11-one
CID 68591759
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-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
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole
CID 117815889
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 117815917
5-chloro-2-[(2R)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
CID 117815972
4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 117816057
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117816058
2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 117816059

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?
The IUPAC name of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane (CID 159659668) is 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane.
What is the SMILES notation for 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?
The canonical SMILES for 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2c(C(F)(F)F)c(F)cc(-c3nccs3)c2o1.
What is the InChIKey of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?
The InChIKey is MSQFBOGDAPHSCC-YXHBPKHSSA-N. The full InChI is InChI=1S/C16H14F4N4OS.C5H4N.3C4H9.Sn/c1-8-7-21-2-4-24(8)15-23-12-11(16(18,19)20)10(17)6-9(13(12)25-15)14-22-3-5-26-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-6,8,21H,2,4,7H2,1H3;1-4H;3*1,3-4H2,2H3;/t8-;;;;;/m0...../s1.
What are the key properties of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane has a molecular weight of 754.53 g/mol, XLogP of 9.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane is sourced from PubChem (CID 159659668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).