[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone

C22H23N3O5S — CID 25494007

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C22H23N3O5S/c1-3-30-19-12-17(25(27)28)15(11-18(19)29-2)22(26)24-10-6-7-14(13-24)21-23-16-8-4-5-9-20(16)31-21/h4-5,8-9,11-12,14H,3,6-7,10,13H2,1-2H3/t14-/m0/s1
InChIKeyWAEVUSSUDMBJNV-AWEZNQCLSA-N
MW441.51 g/mol
LogP4.63
Rot. Bonds6

About [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone (PubChem CID 25494007) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
PubChem CID25494007
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C22H23N3O5S/c1-3-30-19-12-17(25(27)28)15(11-18(19)29-2)22(26)24-10-6-7-14(13-24)21-23-16-8-4-5-9-20(16)31-21/h4-5,8-9,11-12,14H,3,6-7,10,13H2,1-2H3/t14-/m0/s1
InChIKeyWAEVUSSUDMBJNV-AWEZNQCLSA-N
XLogP4.63
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone 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

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 42883710
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9234332
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone
CID 11944505
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone (CID 25494007) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone is CCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone?
The InChIKey is WAEVUSSUDMBJNV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-3-30-19-12-17(25(27)28)15(11-18(19)29-2)22(26)24-10-6-7-14(13-24)21-23-16-8-4-5-9-20(16)31-21/h4-5,8-9,11-12,14H,3,6-7,10,13H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone?
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone has a molecular weight of 441.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 25494007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).