4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

C21H29FN4O4S — CID 162673079

IUPAC4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(COCCF)CC3)nc12
InChIInChI=1S/C21H29FN4O4S/c1-28-17-3-2-16(25-9-12-29-13-10-25)19-18(17)23-20(31-19)24-21(27)26-7-4-15(5-8-26)14-30-11-6-22/h2-3,15H,4-14H2,1H3,(H,23,24,27)
InChIKeyLRWUOVFGKOZKOP-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.37
Rot. Bonds7

About 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (PubChem CID 162673079) has the molecular formula C21H29FN4O4S and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
PubChem CID162673079
Molecular FormulaC21H29FN4O4S
Molecular Weight452.55 g/mol
Exact Mass452.19
IUPAC Name4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(COCCF)CC3)nc12
InChIInChI=1S/C21H29FN4O4S/c1-28-17-3-2-16(25-9-12-29-13-10-25)19-18(17)23-20(31-19)24-21(27)26-7-4-15(5-8-26)14-30-11-6-22/h2-3,15H,4-14H2,1H3,(H,23,24,27)
InChIKeyLRWUOVFGKOZKOP-UHFFFAOYSA-N
XLogP3.37
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (CID 162673079) is 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(COCCF)CC3)nc12.
What is the InChIKey of 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is LRWUOVFGKOZKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O4S/c1-28-17-3-2-16(25-9-12-29-13-10-25)19-18(17)23-20(31-19)24-21(27)26-7-4-15(5-8-26)14-30-11-6-22/h2-3,15H,4-14H2,1H3,(H,23,24,27).
What are the key properties of 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 452.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 162673079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).