[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C26H29N3O5S — CID 38207713

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCC(=O)N3CCN(Cc4ccccc4)CC3)s2)cc1OC
InChIInChI=1S/C26H29N3O5S/c1-18-24(35-25(27-18)20-9-10-21(32-2)22(15-20)33-3)26(31)34-17-23(30)29-13-11-28(12-14-29)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyGAAWXFCWTZGQOW-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.64
Rot. Bonds8

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 38207713) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID38207713
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCC(=O)N3CCN(Cc4ccccc4)CC3)s2)cc1OC
InChIInChI=1S/C26H29N3O5S/c1-18-24(35-25(27-18)20-9-10-21(32-2)22(15-20)33-3)26(31)34-17-23(30)29-13-11-28(12-14-29)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyGAAWXFCWTZGQOW-UHFFFAOYSA-N
XLogP3.64
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157
4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342307
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46637456
2-[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 43020040
(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 18157558
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 18199415
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 30688944
2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990695
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 46655050
2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 51229118

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 38207713) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(-c2nc(C)c(C(=O)OCC(=O)N3CCN(Cc4ccccc4)CC3)s2)cc1OC.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GAAWXFCWTZGQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-18-24(35-25(27-18)20-9-10-21(32-2)22(15-20)33-3)26(31)34-17-23(30)29-13-11-28(12-14-29)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-17H2,1-3H3.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 38207713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).