[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C24H23N3O2S2 — CID 40987840

IUPAC[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)s2)cc1
InChIInChI=1S/C24H23N3O2S2/c1-15-21(31-22(25-15)16-9-11-18(29-2)12-10-16)24(28)27-13-5-6-17(14-27)23-26-19-7-3-4-8-20(19)30-23/h3-4,7-12,17H,5-6,13-14H2,1-2H3/t17-/m1/s1
InChIKeyUXLBZUQWVOWDAO-QGZVFWFLSA-N
MW449.60 g/mol
LogP5.76
Rot. Bonds4

About [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 40987840) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID40987840
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)s2)cc1
InChIInChI=1S/C24H23N3O2S2/c1-15-21(31-22(25-15)16-9-11-18(29-2)12-10-16)24(28)27-13-5-6-17(14-27)23-26-19-7-3-4-8-20(19)30-23/h3-4,7-12,17H,5-6,13-14H2,1-2H3/t17-/m1/s1
InChIKeyUXLBZUQWVOWDAO-QGZVFWFLSA-N
XLogP5.76
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 41323206
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 9232648
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 24512746
[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 16576190
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 9235400
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41291675

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 40987840) is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is COc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)s2)cc1.
What is the InChIKey of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is UXLBZUQWVOWDAO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-15-21(31-22(25-15)16-9-11-18(29-2)12-10-16)24(28)27-13-5-6-17(14-27)23-26-19-7-3-4-8-20(19)30-23/h3-4,7-12,17H,5-6,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 449.60 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 40987840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).