(4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C28H30F3N6O6S2- — CID 159446766

IUPAC(4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCCCCc1ccc(C[NH-])cc1.O=C(O)[C@H]1CN(c2nc3cn[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N5O6S2.C11H16N/c18-17(19,20)31-9-1-3-10(4-2-9)33(29,30)25-6-5-24(8-12(25)15(27)28)16-22-11-7-21-23-14(26)13(11)32-16;1-2-3-4-10-5-7-11(9-12)8-6-10/h1-4,7,12H,5-6,8H2,(H,23,26)(H,27,28);5-8,12H,2-4,9H2,1H3/q;-1/t12-;/m1./s1
InChIKeyLSVXSXDPEJLKNS-UTONKHPSSA-N
MW667.71 g/mol
LogP4.82
Rot. Bonds9

About (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

(4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 159446766) has the molecular formula C28H30F3N6O6S2- and a molecular weight of 667.71 g/mol. Its IUPAC name is (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID159446766
Molecular FormulaC28H30F3N6O6S2-
Molecular Weight667.71 g/mol
Exact Mass667.16
IUPAC Name(4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCCCCc1ccc(C[NH-])cc1.O=C(O)[C@H]1CN(c2nc3cn[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N5O6S2.C11H16N/c18-17(19,20)31-9-1-3-10(4-2-9)33(29,30)25-6-5-24(8-12(25)15(27)28)16-22-11-7-21-23-14(26)13(11)32-16;1-2-3-4-10-5-7-11(9-12)8-6-10/h1-4,7,12H,5-6,8H2,(H,23,26)(H,27,28);5-8,12H,2-4,9H2,1H3/q;-1/t12-;/m1./s1
InChIKeyLSVXSXDPEJLKNS-UTONKHPSSA-N
XLogP4.82
TPSA169.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.71
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 159446766) is (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is CCCCc1ccc(C[NH-])cc1.O=C(O)[C@H]1CN(c2nc3cn[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is LSVXSXDPEJLKNS-UTONKHPSSA-N. The full InChI is InChI=1S/C17H14F3N5O6S2.C11H16N/c18-17(19,20)31-9-1-3-10(4-2-9)33(29,30)25-6-5-24(8-12(25)15(27)28)16-22-11-7-21-23-14(26)13(11)32-16;1-2-3-4-10-5-7-11(9-12)8-6-10/h1-4,7,12H,5-6,8H2,(H,23,26)(H,27,28);5-8,12H,2-4,9H2,1H3/q;-1/t12-;/m1./s1.
What are the key properties of (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
(4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 667.71 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 159446766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).