N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine

C16H23N3S — CID 166269224

IUPACN-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(C)(CN1CCCC1)NCc1ccc2scnc2c1
InChIInChI=1S/C16H23N3S/c1-16(2,11-19-7-3-4-8-19)18-10-13-5-6-15-14(9-13)17-12-20-15/h5-6,9,12,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyWCPBJFIDVUXKFN-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.26
Rot. Bonds5

About N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine

N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine (PubChem CID 166269224) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine
PubChem CID166269224
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(C)(CN1CCCC1)NCc1ccc2scnc2c1
InChIInChI=1S/C16H23N3S/c1-16(2,11-19-7-3-4-8-19)18-10-13-5-6-15-14(9-13)17-12-20-15/h5-6,9,12,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyWCPBJFIDVUXKFN-UHFFFAOYSA-N
XLogP3.26
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine 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-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine (CID 166269224) is N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine is CC(C)(CN1CCCC1)NCc1ccc2scnc2c1.
What is the InChIKey of N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine?
The InChIKey is WCPBJFIDVUXKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-16(2,11-19-7-3-4-8-19)18-10-13-5-6-15-14(9-13)17-12-20-15/h5-6,9,12,18H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine?
N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine has a molecular weight of 289.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine is sourced from PubChem (CID 166269224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).