(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone

C19H22N2O3S — CID 135105422

IUPAC(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2csc(C)n2)CC1
InChIInChI=1S/C19H22N2O3S/c1-13-20-17(12-25-13)18(22)21-8-6-19(7-9-21)16-4-3-15(23-2)11-14(16)5-10-24-19/h3-4,11-12H,5-10H2,1-2H3
InChIKeyLBEYVQPVYVPPQM-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.16
Rot. Bonds2

About (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone

(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 135105422) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID135105422
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2csc(C)n2)CC1
InChIInChI=1S/C19H22N2O3S/c1-13-20-17(12-25-13)18(22)21-8-6-19(7-9-21)16-4-3-15(23-2)11-14(16)5-10-24-19/h3-4,11-12H,5-10H2,1-2H3
InChIKeyLBEYVQPVYVPPQM-UHFFFAOYSA-N
XLogP3.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 135096335
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310711
(4-chloro-1-methylpyrrol-2-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135100622
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
(2-amino-4-phenylpyrimidin-5-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163316767
imidazo[1,2-a]pyridin-6-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310408
5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione
CID 135119938
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 164689622
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833

Frequently Asked Questions

What is the IUPAC name of (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone (CID 135105422) is (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone is COc1ccc2c(c1)CCOC21CCN(C(=O)c2csc(C)n2)CC1.
What is the InChIKey of (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is LBEYVQPVYVPPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-20-17(12-25-13)18(22)21-8-6-19(7-9-21)16-4-3-15(23-2)11-14(16)5-10-24-19/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 358.46 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 135105422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).