ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate

C23H23N5O4S — CID 56853911

IUPACethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H23N5O4S/c1-2-31-22(30)16-14-24-28(23-25-17-6-3-4-8-20(17)33-23)18(16)15-26-9-11-27(12-10-26)21(29)19-7-5-13-32-19/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyOUKOGMMAZKZGRR-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.21
Rot. Bonds6

About ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate

ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate (PubChem CID 56853911) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
PubChem CID56853911
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Nameethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H23N5O4S/c1-2-31-22(30)16-14-24-28(23-25-17-6-3-4-8-20(17)33-23)18(16)15-26-9-11-27(12-10-26)21(29)19-7-5-13-32-19/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyOUKOGMMAZKZGRR-UHFFFAOYSA-N
XLogP3.21
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8932617
furan-2-yl-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]methanone
CID 44582763
1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 22267916
furan-2-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 648203
[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 38908946
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
[1-(1,3-benzothiazol-2-yl)-5-methyltriazol-4-yl]-morpholin-4-ylmethanone
CID 1499975
ethyl 6,7-dichloro-3-[4-(furan-2-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46091300
furan-2-yl-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 171997967
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135480830

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate (CID 56853911) is ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is OUKOGMMAZKZGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-2-31-22(30)16-14-24-28(23-25-17-6-3-4-8-20(17)33-23)18(16)15-26-9-11-27(12-10-26)21(29)19-7-5-13-32-19/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-yl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56853911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).