ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

C21H27N3O4S — CID 41136774

IUPACethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(=O)CN1CCN(c2cccc(OC)c2)CC1)c1nc(C)cs1
InChIInChI=1S/C21H27N3O4S/c1-4-28-21(26)19(20-22-15(2)14-29-20)18(25)13-23-8-10-24(11-9-23)16-6-5-7-17(12-16)27-3/h5-7,12,14,19H,4,8-11,13H2,1-3H3/t19-/m0/s1
InChIKeyKKDKFEZPGQPCRL-IBGZPJMESA-N
MW417.53 g/mol
LogP2.50
Rot. Bonds8

About ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (PubChem CID 41136774) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
PubChem CID41136774
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nameethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(=O)CN1CCN(c2cccc(OC)c2)CC1)c1nc(C)cs1
InChIInChI=1S/C21H27N3O4S/c1-4-28-21(26)19(20-22-15(2)14-29-20)18(25)13-23-8-10-24(11-9-23)16-6-5-7-17(12-16)27-3/h5-7,12,14,19H,4,8-11,13H2,1-3H3/t19-/m0/s1
InChIKeyKKDKFEZPGQPCRL-IBGZPJMESA-N
XLogP2.50
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-methoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 104770658
N-butan-2-yl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 17401834
propan-2-yl 2-[4-(3-methoxyphenyl)piperazin-1-yl]acetate
CID 60690618
N-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 78787987
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8592399
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 9348034
N-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 38124429
4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-(4-methylphenyl)-1,3-thiazole
CID 22199471
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
4-[4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 66455314
2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanimidamide
CID 43187281
4-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 133313294

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (CID 41136774) is ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is CCOC(=O)[C@@H](C(=O)CN1CCN(c2cccc(OC)c2)CC1)c1nc(C)cs1.
What is the InChIKey of ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The InChIKey is KKDKFEZPGQPCRL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-4-28-21(26)19(20-22-15(2)14-29-20)18(25)13-23-8-10-24(11-9-23)16-6-5-7-17(12-16)27-3/h5-7,12,14,19H,4,8-11,13H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate has a molecular weight of 417.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 41136774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).