1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid

C27H34N4O5S — CID 118862490

IUPAC1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid
SMILESCNC1CCN(c2cccc(C(OC3CCN(C)CC3)c3nc4ccccc4s3)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N4OS.C2H2O4/c1-26-19-10-15-29(17-19)20-7-5-6-18(16-20)24(30-21-11-13-28(2)14-12-21)25-27-22-8-3-4-9-23(22)31-25;3-1(4)2(5)6/h3-9,16,19,21,24,26H,10-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAMQOUVUSADXCMV-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.45
Rot. Bonds6

About 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid

1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid (PubChem CID 118862490) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid.

Molecular Properties

Compound Name1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid
PubChem CID118862490
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid
SMILESCNC1CCN(c2cccc(C(OC3CCN(C)CC3)c3nc4ccccc4s3)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N4OS.C2H2O4/c1-26-19-10-15-29(17-19)20-7-5-6-18(16-20)24(30-21-11-13-28(2)14-12-21)25-27-22-8-3-4-9-23(22)31-25;3-1(4)2(5)6/h3-9,16,19,21,24,26H,10-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAMQOUVUSADXCMV-UHFFFAOYSA-N
XLogP3.45
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid?
The IUPAC name of 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid (CID 118862490) is 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid.
What is the SMILES notation for 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid?
The canonical SMILES for 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid is CNC1CCN(c2cccc(C(OC3CCN(C)CC3)c3nc4ccccc4s3)c2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid?
The InChIKey is AMQOUVUSADXCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS.C2H2O4/c1-26-19-10-15-29(17-19)20-7-5-6-18(16-20)24(30-21-11-13-28(2)14-12-21)25-27-22-8-3-4-9-23(22)31-25;3-1(4)2(5)6/h3-9,16,19,21,24,26H,10-15,17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid?
1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid has a molecular weight of 526.66 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid is sourced from PubChem (CID 118862490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).