[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

C22H27N3O4S — CID 52577841

IUPAC[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)s2)cc1
InChIInChI=1S/C22H27N3O4S/c1-3-28-17-8-6-16(7-9-17)20-23-15(2)19(30-20)22(27)25-12-10-24(11-13-25)21(26)18-5-4-14-29-18/h6-9,18H,3-5,10-14H2,1-2H3/t18-/m0/s1
InChIKeyRNCUXBDRRULCIO-SFHVURJKSA-N
MW429.54 g/mol
LogP2.98
Rot. Bonds5

About [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 52577841) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID52577841
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)s2)cc1
InChIInChI=1S/C22H27N3O4S/c1-3-28-17-8-6-16(7-9-17)20-23-15(2)19(30-20)22(27)25-12-10-24(11-13-25)21(26)18-5-4-14-29-18/h6-9,18H,3-5,10-14H2,1-2H3/t18-/m0/s1
InChIKeyRNCUXBDRRULCIO-SFHVURJKSA-N
XLogP2.98
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78860001
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487802
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
[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
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 119167261
(2,2-dimethylmorpholin-4-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 35025276
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
2-(4-ethoxyphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 108536689
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 120817234

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 52577841) is [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is CCOc1ccc(-c2nc(C)c(C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)s2)cc1.
What is the InChIKey of [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is RNCUXBDRRULCIO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-3-28-17-8-6-16(7-9-17)20-23-15(2)19(30-20)22(27)25-12-10-24(11-13-25)21(26)18-5-4-14-29-18/h6-9,18H,3-5,10-14H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 429.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 52577841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).