(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C20H27N3O2S — CID 120817234

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N3CCC(N)C(C)(C)C3)s2)cc1
InChIInChI=1S/C20H27N3O2S/c1-5-25-15-8-6-14(7-9-15)18-22-13(2)17(26-18)19(24)23-11-10-16(21)20(3,4)12-23/h6-9,16H,5,10-12,21H2,1-4H3
InChIKeySEFJPFHHFTYHDP-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.72
Rot. Bonds4

About (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 120817234) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID120817234
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N3CCC(N)C(C)(C)C3)s2)cc1
InChIInChI=1S/C20H27N3O2S/c1-5-25-15-8-6-14(7-9-15)18-22-13(2)17(26-18)19(24)23-11-10-16(21)20(3,4)12-23/h6-9,16H,5,10-12,21H2,1-4H3
InChIKeySEFJPFHHFTYHDP-UHFFFAOYSA-N
XLogP3.72
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
(2,2-dimethylmorpholin-4-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 35025276
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487802
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120814689
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 119167261
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78860001
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 120816382
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909
(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370974
[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 52577841
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918432
[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 46546164

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 120817234) is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is CCOc1ccc(-c2nc(C)c(C(=O)N3CCC(N)C(C)(C)C3)s2)cc1.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is SEFJPFHHFTYHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-5-25-15-8-6-14(7-9-15)18-22-13(2)17(26-18)19(24)23-11-10-16(21)20(3,4)12-23/h6-9,16H,5,10-12,21H2,1-4H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 373.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 120817234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).