(2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C16H23F3N4O2S — CID 176945748

IUPAC(2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCN/C=C(\NN)[C@@H]1C[C@]2(C[C@H](C)N1)OC[C@@H](O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C16H23F3N4O2S/c1-8-4-15(5-10(22-8)11(23-20)6-21-2)14-9(12(24)7-25-15)3-13(26-14)16(17,18)19/h3,6,8,10,12,21-24H,4-5,7,20H2,1-2H3/b11-6-/t8-,10-,12+,15-/m0/s1
InChIKeyLQTRSTTYMSIPBU-SYGYRHBRSA-N
MW392.45 g/mol
LogP1.69
Rot. Bonds3

About (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 176945748) has the molecular formula C16H23F3N4O2S and a molecular weight of 392.45 g/mol. Its IUPAC name is (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID176945748
Molecular FormulaC16H23F3N4O2S
Molecular Weight392.45 g/mol
Exact Mass392.15
IUPAC Name(2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCN/C=C(\NN)[C@@H]1C[C@]2(C[C@H](C)N1)OC[C@@H](O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C16H23F3N4O2S/c1-8-4-15(5-10(22-8)11(23-20)6-21-2)14-9(12(24)7-25-15)3-13(26-14)16(17,18)19/h3,6,8,10,12,21-24H,4-5,7,20H2,1-2H3/b11-6-/t8-,10-,12+,15-/m0/s1
InChIKeyLQTRSTTYMSIPBU-SYGYRHBRSA-N
XLogP1.69
TPSA91.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 169139591
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725782
(2'S,6'R)-2',6'-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725572
(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methylpyrazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 177273141
(2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol
CID 169138937
(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(trideuteriomethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol;2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];(2'S,4S,6'S,7R)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-7-ol
CID 164987267
(Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine
CID 168912662
(2'S,7R)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139778
2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 171572117
(2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 170130268
2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 175725299
(Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine
CID 168912569

Frequently Asked Questions

What is the IUPAC name of (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 176945748) is (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is CN/C=C(\NN)[C@@H]1C[C@]2(C[C@H](C)N1)OC[C@@H](O)c1cc(C(F)(F)F)sc12.
What is the InChIKey of (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is LQTRSTTYMSIPBU-SYGYRHBRSA-N. The full InChI is InChI=1S/C16H23F3N4O2S/c1-8-4-15(5-10(22-8)11(23-20)6-21-2)14-9(12(24)7-25-15)3-13(26-14)16(17,18)19/h3,6,8,10,12,21-24H,4-5,7,20H2,1-2H3/b11-6-/t8-,10-,12+,15-/m0/s1.
What are the key properties of (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 392.45 g/mol, XLogP of 1.69, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,6'S,7S)-2'-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]-6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 176945748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).