N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine

C24H30ClN3O2S — CID 14575495

IUPACN-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCOC1CN(CCCCOc2ccc(Cl)cc2)CCC1N(C)c1nc2ccccc2s1
InChIInChI=1S/C24H30ClN3O2S/c1-27(24-26-20-7-3-4-8-23(20)31-24)21-13-15-28(17-22(21)29-2)14-5-6-16-30-19-11-9-18(25)10-12-19/h3-4,7-12,21-22H,5-6,13-17H2,1-2H3
InChIKeyNACPCKLONXEPIE-UHFFFAOYSA-N
MW460.04 g/mol
LogP5.33
Rot. Bonds9

About N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine

N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 14575495) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
PubChem CID14575495
Molecular FormulaC24H30ClN3O2S
Molecular Weight460.04 g/mol
Exact Mass459.17
IUPAC NameN-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCOC1CN(CCCCOc2ccc(Cl)cc2)CCC1N(C)c1nc2ccccc2s1
InChIInChI=1S/C24H30ClN3O2S/c1-27(24-26-20-7-3-4-8-23(20)31-24)21-13-15-28(17-22(21)29-2)14-5-6-16-30-19-11-9-18(25)10-12-19/h3-4,7-12,21-22H,5-6,13-17H2,1-2H3
InChIKeyNACPCKLONXEPIE-UHFFFAOYSA-N
XLogP5.33
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.04
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine (CID 14575495) is N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine is COC1CN(CCCCOc2ccc(Cl)cc2)CCC1N(C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is NACPCKLONXEPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2S/c1-27(24-26-20-7-3-4-8-23(20)31-24)21-13-15-28(17-22(21)29-2)14-5-6-16-30-19-11-9-18(25)10-12-19/h3-4,7-12,21-22H,5-6,13-17H2,1-2H3.
What are the key properties of N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 460.04 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 14575495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).