[2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C23H31N3O2S — CID 59338584

IUPAC[2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCCCC4)CC3)s2)c(C)c1
InChIInChI=1S/C23H31N3O2S/c1-16-15-19(28-3)7-8-20(16)22-24-17(2)21(29-22)23(27)26-13-9-18(10-14-26)25-11-5-4-6-12-25/h7-8,15,18H,4-6,9-14H2,1-3H3
InChIKeyVXULFIHDJACNOU-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.53
Rot. Bonds4

About [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 59338584) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID59338584
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name[2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCCCC4)CC3)s2)c(C)c1
InChIInChI=1S/C23H31N3O2S/c1-16-15-19(28-3)7-8-20(16)22-24-17(2)21(29-22)23(27)26-13-9-18(10-14-26)25-11-5-4-6-12-25/h7-8,15,18H,4-6,9-14H2,1-3H3
InChIKeyVXULFIHDJACNOU-UHFFFAOYSA-N
XLogP4.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone
CID 59338791
[4-methyl-2-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 59338601
[4-(azepan-1-yl)piperidin-1-yl]-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338537
[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 59337859
[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 59338445
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
CID 47085113
(2-dibenzofuran-4-yl-4-methyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 59338261
[2-(2-fluoro-4,6-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(5-piperidin-1-ylazonan-1-yl)methanone
CID 143281713
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
(4-cyclopentylpiperazin-1-yl)-[2-(2-fluoro-4,6-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338041
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3,4-dimethylphenoxy)piperidin-1-yl]methanone
CID 55803749
(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
CID 99639718

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 59338584) is [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is COc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCCCC4)CC3)s2)c(C)c1.
What is the InChIKey of [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is VXULFIHDJACNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-16-15-19(28-3)7-8-20(16)22-24-17(2)21(29-22)23(27)26-13-9-18(10-14-26)25-11-5-4-6-12-25/h7-8,15,18H,4-6,9-14H2,1-3H3.
What are the key properties of [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 413.59 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 59338584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).