1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C25H26N3OS+ — CID 3330107

IUPAC1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESC1=C(c2cccs2)NN2C1c1ccccc1OC21CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H25N3OS/c1-2-7-19(8-3-1)18-27-14-12-25(13-15-27)28-22(20-9-4-5-10-23(20)29-25)17-21(26-28)24-11-6-16-30-24/h1-11,16-17,22,26H,12-15,18H2/p+1
InChIKeyUIBBGDUZYNDRLV-UHFFFAOYSA-O
MW416.57 g/mol
LogP3.62
Rot. Bonds3

About 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 3330107) has the molecular formula C25H26N3OS+ and a molecular weight of 416.57 g/mol. Its IUPAC name is 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID3330107
Molecular FormulaC25H26N3OS+
Molecular Weight416.57 g/mol
Exact Mass416.18
IUPAC Name1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESC1=C(c2cccs2)NN2C1c1ccccc1OC21CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H25N3OS/c1-2-7-19(8-3-1)18-27-14-12-25(13-15-27)28-22(20-9-4-5-10-23(20)29-25)17-21(26-28)24-11-6-16-30-24/h1-11,16-17,22,26H,12-15,18H2/p+1
InChIKeyUIBBGDUZYNDRLV-UHFFFAOYSA-O
XLogP3.62
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4135235
(10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 2320181
(10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6973154
9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290381
(5R,10bR)-5-(2-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2147821
(10bS)-2-(2,4-dimethoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 2335571
(5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2321734
1'-benzyl-2-(furan-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
CID 4055016
9-bromo-1'-methyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290055
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624
3-(2-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-1,3-dihydropyrazole
CID 4548683
(5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2313855

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 3330107) is 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is C1=C(c2cccs2)NN2C1c1ccccc1OC21CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is UIBBGDUZYNDRLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3OS/c1-2-7-19(8-3-1)18-27-14-12-25(13-15-27)28-22(20-9-4-5-10-23(20)29-25)17-21(26-28)24-11-6-16-30-24/h1-11,16-17,22,26H,12-15,18H2/p+1.
What are the key properties of 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 416.57 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 3330107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).