1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol

C21H34N4O3S — CID 176762403

IUPAC1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC(/C=N/CC(O)COC)=N/N)[C@@H](C)C1
InChIInChI=1S/C21H34N4O3S/c1-4-18-9-19-20(29-18)5-8-28-21(19)6-7-25(15(2)10-21)13-16(24-22)11-23-12-17(26)14-27-3/h9,11,15,17,26H,4-8,10,12-14,22H2,1-3H3/b23-11+,24-16+/t15-,17?,21+/m0/s1
InChIKeyYIYUJXNTANMZPZ-ZXYCBEBLSA-N
MW422.60 g/mol
LogP1.96
Rot. Bonds8

About 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol

1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol (PubChem CID 176762403) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol
PubChem CID176762403
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC(/C=N/CC(O)COC)=N/N)[C@@H](C)C1
InChIInChI=1S/C21H34N4O3S/c1-4-18-9-19-20(29-18)5-8-28-21(19)6-7-25(15(2)10-21)13-16(24-22)11-23-12-17(26)14-27-3/h9,11,15,17,26H,4-8,10,12-14,22H2,1-3H3/b23-11+,24-16+/t15-,17?,21+/m0/s1
InChIKeyYIYUJXNTANMZPZ-ZXYCBEBLSA-N
XLogP1.96
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[(2-methyl-1,4-dioxan-2-yl)methyl]propan-1-imine
CID 176762343
(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidene-N-[2-methyl-2-(oxan-4-yl)propyl]propan-1-imine
CID 176762328
3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)-2-hydrazinylidene-N-pentan-3-ylpropan-1-imine
CID 174102923
(2'R)-2-ethyl-2'-methyl-1'-prop-2-ynylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138702
2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol
CID 169138911
(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126221
1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one
CID 169139971
(5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one
CID 169138961
(2'S,4R)-2-ethyl-1'-[[1-[[4-(methoxymethyl)oxan-4-yl]methyl]triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126166
3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol
CID 169140105
difluoromethane;N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]cyclopropanecarboxamide;molecular hydrogen
CID 169138567
[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 170128106

Frequently Asked Questions

What is the IUPAC name of 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol (CID 176762403) is 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol is CCc1cc2c(s1)CCO[C@@]21CCN(CC(/C=N/CC(O)COC)=N/N)[C@@H](C)C1.
What is the InChIKey of 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol?
The InChIKey is YIYUJXNTANMZPZ-ZXYCBEBLSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-4-18-9-19-20(29-18)5-8-28-21(19)6-7-25(15(2)10-21)13-16(24-22)11-23-12-17(26)14-27-3/h9,11,15,17,26H,4-8,10,12-14,22H2,1-3H3/b23-11+,24-16+/t15-,17?,21+/m0/s1.
What are the key properties of 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol?
1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol has a molecular weight of 422.60 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2Z)-3-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-hydrazinylidenepropylidene]amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 176762403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).