(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

C22H29F9N4O7S — CID 155825916

IUPAC(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN([C@@H]2CN(Cc3nccs3)[C@@H]3CCCO[C@H]23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.3C2HF3O2/c1-18-5-7-19(8-6-18)14-11-20(12-15-17-4-10-22-15)13-3-2-9-21-16(13)14;3*3-2(4,5)1(6)7/h4,10,13-14,16H,2-3,5-9,11-12H2,1H3;3*(H,6,7)/t13-,14-,16+;;;/m1.../s1
InChIKeyJLEAPMYQZNXVAG-SLTQNGQHSA-N
MW664.54 g/mol
LogP3.02
Rot. Bonds3

About (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155825916) has the molecular formula C22H29F9N4O7S and a molecular weight of 664.54 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
PubChem CID155825916
Molecular FormulaC22H29F9N4O7S
Molecular Weight664.54 g/mol
Exact Mass664.16
IUPAC Name(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN([C@@H]2CN(Cc3nccs3)[C@@H]3CCCO[C@H]23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.3C2HF3O2/c1-18-5-7-19(8-6-18)14-11-20(12-15-17-4-10-22-15)13-3-2-9-21-16(13)14;3*3-2(4,5)1(6)7/h4,10,13-14,16H,2-3,5-9,11-12H2,1H3;3*(H,6,7)/t13-,14-,16+;;;/m1.../s1
InChIKeyJLEAPMYQZNXVAG-SLTQNGQHSA-N
XLogP3.02
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 155825916) is (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is CN1CCN([C@@H]2CN(Cc3nccs3)[C@@H]3CCCO[C@H]23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JLEAPMYQZNXVAG-SLTQNGQHSA-N. The full InChI is InChI=1S/C16H26N4OS.3C2HF3O2/c1-18-5-7-19(8-6-18)14-11-20(12-15-17-4-10-22-15)13-3-2-9-21-16(13)14;3*3-2(4,5)1(6)7/h4,10,13-14,16H,2-3,5-9,11-12H2,1H3;3*(H,6,7)/t13-,14-,16+;;;/m1.../s1.
What are the key properties of (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 664.54 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).