ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate

C22H29N3O3S — CID 90611218

IUPACethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3nc4ccc(C)cc4s3)CC2)CC1
InChIInChI=1S/C22H29N3O3S/c1-3-28-21(27)17-8-10-24(11-9-17)20(26)16-6-12-25(13-7-16)22-23-18-5-4-15(2)14-19(18)29-22/h4-5,14,16-17H,3,6-13H2,1-2H3
InChIKeyZPKQGVXSFYFYIH-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.62
Rot. Bonds4

About ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 90611218) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID90611218
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Nameethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3nc4ccc(C)cc4s3)CC2)CC1
InChIInChI=1S/C22H29N3O3S/c1-3-28-21(27)17-8-10-24(11-9-17)20(26)16-6-12-25(13-7-16)22-23-18-5-4-15(2)14-19(18)29-22/h4-5,14,16-17H,3,6-13H2,1-2H3
InChIKeyZPKQGVXSFYFYIH-UHFFFAOYSA-N
XLogP3.62
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

cyclohexyl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18575569
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 6625002
ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 90611667
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611224
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20883789
azepan-1-yl-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 15995116
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
1-[4-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90611568
[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 90609862
(4-benzylpiperazin-1-yl)-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 20883791
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate (CID 90611218) is ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(c3nc4ccc(C)cc4s3)CC2)CC1.
What is the InChIKey of ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is ZPKQGVXSFYFYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-28-21(27)17-8-10-24(11-9-17)20(26)16-6-12-25(13-7-16)22-23-18-5-4-15(2)14-19(18)29-22/h4-5,14,16-17H,3,6-13H2,1-2H3.
What are the key properties of ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 90611218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).