ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate

C16H22N2O3S — CID 110289985

IUPACethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H22N2O3S/c1-2-21-16(20)15(19)18-9-7-11(8-10-18)14-17-12-5-3-4-6-13(12)22-14/h11H,2-10H2,1H3
InChIKeyNJFCNNMZWRYYON-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.29
Rot. Bonds2

About ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate

ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate (PubChem CID 110289985) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate
PubChem CID110289985
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nameethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H22N2O3S/c1-2-21-16(20)15(19)18-9-7-11(8-10-18)14-17-12-5-3-4-6-13(12)22-14/h11H,2-10H2,1H3
InChIKeyNJFCNNMZWRYYON-UHFFFAOYSA-N
XLogP2.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71683914
2,2-dimethyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110289961
N-(2-methylpropyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 110628908
oxolan-2-yl-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289960
1-(2-methylphenyl)-4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butane-1,4-dione
CID 110628926
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110628914
2-cyclohexyl-1-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperidin-1-yl]-2-hydroxyethanone
CID 136565999
5-methyl-4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 146135053
4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122126606
(3,4-difluorophenyl)-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289983
pyridin-3-yl-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289978
(2S)-1-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 164636933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate (CID 110289985) is ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate is CCOC(=O)C(=O)N1CCC(c2nc3c(s2)CCCC3)CC1.
What is the InChIKey of ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate?
The InChIKey is NJFCNNMZWRYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-2-21-16(20)15(19)18-9-7-11(8-10-18)14-17-12-5-3-4-6-13(12)22-14/h11H,2-10H2,1H3.
What are the key properties of ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate?
ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate has a molecular weight of 322.43 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]acetate is sourced from PubChem (CID 110289985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).