2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid

C20H27N3O4S — CID 97181048

IUPAC2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCCOc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)O)cc1OCC
InChIInChI=1S/C20H27N3O4S/c1-4-26-15-7-6-14(12-16(15)27-5-2)19-17(13-18(24)25)28-20(21-19)23-10-8-22(3)9-11-23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,24,25)
InChIKeyFWLYKNYLKXGXCS-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.99
Rot. Bonds8

About 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid

2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 97181048) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
PubChem CID97181048
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCCOc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)O)cc1OCC
InChIInChI=1S/C20H27N3O4S/c1-4-26-15-7-6-14(12-16(15)27-5-2)19-17(13-18(24)25)28-20(21-19)23-10-8-22(3)9-11-23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,24,25)
InChIKeyFWLYKNYLKXGXCS-UHFFFAOYSA-N
XLogP2.99
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180992
2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180935
2-[4-(2,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180942
2-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 82441915
2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 97180955
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid
CID 97181011
(3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982695
2-[2-(2-ethoxy-4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 20987349
2-[4-(4-methoxy-3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]acetic acid
CID 82069391
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline
CID 945660

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid (CID 97181048) is 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid is CCOc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)O)cc1OCC.
What is the InChIKey of 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is FWLYKNYLKXGXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-26-15-7-6-14(12-16(15)27-5-2)19-17(13-18(24)25)28-20(21-19)23-10-8-22(3)9-11-23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 405.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 97181048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).