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

C20H24N4O2S — CID 144559789

IUPACethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc3sc(N4CCCCC4)nc23)n1
InChIInChI=1S/C20H24N4O2S/c1-3-26-19(25)16-12-14(2)24(22-16)13-15-8-7-9-17-18(15)21-20(27-17)23-10-5-4-6-11-23/h7-9,12H,3-6,10-11,13H2,1-2H3
InChIKeyNQAFPLCMTHVJGZ-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.02
Rot. Bonds5

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

ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate (PubChem CID 144559789) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
PubChem CID144559789
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Nameethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc3sc(N4CCCCC4)nc23)n1
InChIInChI=1S/C20H24N4O2S/c1-3-26-19(25)16-12-14(2)24(22-16)13-15-8-7-9-17-18(15)21-20(27-17)23-10-5-4-6-11-23/h7-9,12H,3-6,10-11,13H2,1-2H3
InChIKeyNQAFPLCMTHVJGZ-UHFFFAOYSA-N
XLogP4.02
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559744
ethyl 5-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559713
ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559590
ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate
CID 144559717
(1,5-dimethylpyrazol-3-yl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16952260
ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate
CID 144559767
ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 58832830
1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 172900683
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 6-piperidin-1-ylpyridine-2-carboxylate
CID 146501154
ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 118971249
ethyl 5-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 90351376

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate (CID 144559789) is ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2cccc3sc(N4CCCCC4)nc23)n1.
What is the InChIKey of ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
The InChIKey is NQAFPLCMTHVJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-26-19(25)16-12-14(2)24(22-16)13-15-8-7-9-17-18(15)21-20(27-17)23-10-5-4-6-11-23/h7-9,12H,3-6,10-11,13H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate has a molecular weight of 384.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 144559789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).