N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine

C21H32N4S — CID 142164323

IUPACN-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine
SMILESCNCCC1CC(c2cccc3sc(C4CCN(C)CC4)nc23)CN1C
InChIInChI=1S/C21H32N4S/c1-22-10-7-17-13-16(14-25(17)3)18-5-4-6-19-20(18)23-21(26-19)15-8-11-24(2)12-9-15/h4-6,15-17,22H,7-14H2,1-3H3
InChIKeyCJYITKIVBZRZDD-UHFFFAOYSA-N
MW372.58 g/mol
LogP3.50
Rot. Bonds5

About N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine

N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine (PubChem CID 142164323) has the molecular formula C21H32N4S and a molecular weight of 372.58 g/mol. Its IUPAC name is N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine
PubChem CID142164323
Molecular FormulaC21H32N4S
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC NameN-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine
SMILESCNCCC1CC(c2cccc3sc(C4CCN(C)CC4)nc23)CN1C
InChIInChI=1S/C21H32N4S/c1-22-10-7-17-13-16(14-25(17)3)18-5-4-6-19-20(18)23-21(26-19)15-8-11-24(2)12-9-15/h4-6,15-17,22H,7-14H2,1-3H3
InChIKeyCJYITKIVBZRZDD-UHFFFAOYSA-N
XLogP3.50
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine 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 N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine?
The IUPAC name of N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine (CID 142164323) is N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine?
The canonical SMILES for N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine is CNCCC1CC(c2cccc3sc(C4CCN(C)CC4)nc23)CN1C.
What is the InChIKey of N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine?
The InChIKey is CJYITKIVBZRZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4S/c1-22-10-7-17-13-16(14-25(17)3)18-5-4-6-19-20(18)23-21(26-19)15-8-11-24(2)12-9-15/h4-6,15-17,22H,7-14H2,1-3H3.
What are the key properties of N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine?
N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine has a molecular weight of 372.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-methyl-4-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-4-yl]pyrrolidin-2-yl]ethanamine is sourced from PubChem (CID 142164323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).