2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole

C20H29N3OS — CID 154458334

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole
SMILESCOCC1CCN(c2ccc3c(c2)SN([C@@H]2CN4CCC2CC4)C3)C1
InChIInChI=1S/C20H29N3OS/c1-24-14-15-4-9-22(11-15)18-3-2-17-12-23(25-20(17)10-18)19-13-21-7-5-16(19)6-8-21/h2-3,10,15-16,19H,4-9,11-14H2,1H3/t15?,19-/m1/s1
InChIKeyNLERUIQHLGRFNX-XCWJXAQQSA-N
MW359.54 g/mol
LogP3.08
Rot. Bonds4

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole (PubChem CID 154458334) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole
PubChem CID154458334
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole
SMILESCOCC1CCN(c2ccc3c(c2)SN([C@@H]2CN4CCC2CC4)C3)C1
InChIInChI=1S/C20H29N3OS/c1-24-14-15-4-9-22(11-15)18-3-2-17-12-23(25-20(17)10-18)19-13-21-7-5-16(19)6-8-21/h2-3,10,15-16,19H,4-9,11-14H2,1H3/t15?,19-/m1/s1
InChIKeyNLERUIQHLGRFNX-XCWJXAQQSA-N
XLogP3.08
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole 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 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole (CID 154458334) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole is COCC1CCN(c2ccc3c(c2)SN([C@@H]2CN4CCC2CC4)C3)C1.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole?
The InChIKey is NLERUIQHLGRFNX-XCWJXAQQSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-24-14-15-4-9-22(11-15)18-3-2-17-12-23(25-20(17)10-18)19-13-21-7-5-16(19)6-8-21/h2-3,10,15-16,19H,4-9,11-14H2,1H3/t15?,19-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole has a molecular weight of 359.54 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-3H-1,2-benzothiazole is sourced from PubChem (CID 154458334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).