(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone

C23H24N2O3S — CID 135096335

IUPAC(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc3sc(C)nc3c2)CC1
InChIInChI=1S/C23H24N2O3S/c1-15-24-20-14-17(3-6-21(20)29-15)22(26)25-10-8-23(9-11-25)19-5-4-18(27-2)13-16(19)7-12-28-23/h3-6,13-14H,7-12H2,1-2H3
InChIKeyNWJIDPFFDLLLNK-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.32
Rot. Bonds2

About (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone

(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone (PubChem CID 135096335) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone.

Molecular Properties

Compound Name(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone
PubChem CID135096335
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc3sc(C)nc3c2)CC1
InChIInChI=1S/C23H24N2O3S/c1-15-24-20-14-17(3-6-21(20)29-15)22(26)25-10-8-23(9-11-25)19-5-4-18(27-2)13-16(19)7-12-28-23/h3-6,13-14H,7-12H2,1-2H3
InChIKeyNWJIDPFFDLLLNK-UHFFFAOYSA-N
XLogP4.32
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.32
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-thiazol-4-yl)methanone
CID 135105422
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
imidazo[1,2-a]pyridin-6-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310408
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 164689622
N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide
CID 135105564
1,3-benzothiazol-5-yl-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163317714
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
(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
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
(2-amino-4-phenylpyrimidin-5-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163316767

Frequently Asked Questions

What is the IUPAC name of (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone?
The IUPAC name of (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone (CID 135096335) is (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone.
What is the SMILES notation for (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone?
The canonical SMILES for (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone is COc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc3sc(C)nc3c2)CC1.
What is the InChIKey of (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone?
The InChIKey is NWJIDPFFDLLLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15-24-20-14-17(3-6-21(20)29-15)22(26)25-10-8-23(9-11-25)19-5-4-18(27-2)13-16(19)7-12-28-23/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of (6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone?
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone has a molecular weight of 408.52 g/mol, XLogP of 4.32, 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-benzothiazol-5-yl)methanone is sourced from PubChem (CID 135096335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).