2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C23H31N3O2S — CID 51504669

IUPAC2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(C)sc2CC(=O)N2CCCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C23H31N3O2S/c1-17-24-23(18-8-10-20(28-2)11-9-18)21(29-17)15-22(27)26-14-4-3-7-19(26)16-25-12-5-6-13-25/h8-11,19H,3-7,12-16H2,1-2H3/t19-/m0/s1
InChIKeyFNZLKFQBDLNNQW-IBGZPJMESA-N
MW413.59 g/mol
LogP4.15
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 51504669) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID51504669
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(C)sc2CC(=O)N2CCCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C23H31N3O2S/c1-17-24-23(18-8-10-20(28-2)11-9-18)21(29-17)15-22(27)26-14-4-3-7-19(26)16-25-12-5-6-13-25/h8-11,19H,3-7,12-16H2,1-2H3/t19-/m0/s1
InChIKeyFNZLKFQBDLNNQW-IBGZPJMESA-N
XLogP4.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 51504669) is 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is COc1ccc(-c2nc(C)sc2CC(=O)N2CCCC[C@H]2CN2CCCC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is FNZLKFQBDLNNQW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-17-24-23(18-8-10-20(28-2)11-9-18)21(29-17)15-22(27)26-14-4-3-7-19(26)16-25-12-5-6-13-25/h8-11,19H,3-7,12-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 413.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 51504669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).