ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

C19H19N3O3S — CID 68533900

IUPACethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H19N3O3S/c1-2-25-18(24)16-14-26-19(20-16)22-12-10-21(11-13-22)17(23)9-8-15-6-4-3-5-7-15/h3-7,14H,2,10-13H2,1H3
InChIKeyQLIURCKFGZVLKF-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.02
Rot. Bonds3

About ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 68533900) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID68533900
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Nameethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H19N3O3S/c1-2-25-18(24)16-14-26-19(20-16)22-12-10-21(11-13-22)17(23)9-8-15-6-4-3-5-7-15/h3-7,14H,2,10-13H2,1H3
InChIKeyQLIURCKFGZVLKF-UHFFFAOYSA-N
XLogP2.02
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 122476822
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80569559
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
ethyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 80569012
ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 102887594
ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
CID 80569082
ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 3011135
ethyl 2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-thiazole-4-carboxylate
CID 80567840
ethyl 2-[(3R)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 90291460
ethyl 2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxylate
CID 69189291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate (CID 68533900) is ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCN(C(=O)C#Cc3ccccc3)CC2)n1.
What is the InChIKey of ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is QLIURCKFGZVLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-2-25-18(24)16-14-26-19(20-16)22-12-10-21(11-13-22)17(23)9-8-15-6-4-3-5-7-15/h3-7,14H,2,10-13H2,1H3.
What are the key properties of ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 68533900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).