1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C23H25N3O2S — CID 95810396

IUPAC1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc(-c2cccc([C@H]3CCCN(C(=O)Cc4csc(C)n4)C3)n2)cc1
InChIInChI=1S/C23H25N3O2S/c1-16-24-19(15-29-16)13-23(27)26-12-4-5-18(14-26)22-7-3-6-21(25-22)17-8-10-20(28-2)11-9-17/h3,6-11,15,18H,4-5,12-14H2,1-2H3/t18-/m0/s1
InChIKeyJOVJTECJBUIQPF-SFHVURJKSA-N
MW407.54 g/mol
LogP4.47
Rot. Bonds5

About 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 95810396) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID95810396
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc(-c2cccc([C@H]3CCCN(C(=O)Cc4csc(C)n4)C3)n2)cc1
InChIInChI=1S/C23H25N3O2S/c1-16-24-19(15-29-16)13-23(27)26-12-4-5-18(14-26)22-7-3-6-21(25-22)17-8-10-20(28-2)11-9-17/h3,6-11,15,18H,4-5,12-14H2,1-2H3/t18-/m0/s1
InChIKeyJOVJTECJBUIQPF-SFHVURJKSA-N
XLogP4.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809337
2-(4-fluorophenyl)-1-[3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249679
1-[(3R)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95809899
2-(dimethylamino)-1-[(3R)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95810457
4-(4-methoxyphenyl)-2-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]-1H-imidazole-5-carboxamide
CID 110092754
1-[(3R)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95810408
[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808958
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70750807
2-(4-methoxyphenyl)-N-[[(3R)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]acetamide
CID 25280484
2-(2-methyl-1,3-thiazol-4-yl)-1-[(3S)-3-(6-pyridin-3-yloxypyrazin-2-yl)piperidin-1-yl]ethanone
CID 95844058
2-(2-methyl-1,3-thiazol-4-yl)-1-[(3R)-3-(6-pyridin-3-yloxypyrazin-2-yl)piperidin-1-yl]ethanone
CID 95844059
1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95809900

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 95810396) is 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is COc1ccc(-c2cccc([C@H]3CCCN(C(=O)Cc4csc(C)n4)C3)n2)cc1.
What is the InChIKey of 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is JOVJTECJBUIQPF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-24-19(15-29-16)13-23(27)26-12-4-5-18(14-26)22-7-3-6-21(25-22)17-8-10-20(28-2)11-9-17/h3,6-11,15,18H,4-5,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 407.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 95810396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).