N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine

C15H21N3O2S — CID 62591808

IUPACN-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H21N3O2S/c1-11(2)16-10-12-6-5-9-18(12)15-13-7-3-4-8-14(13)21(19,20)17-15/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3
InChIKeyMZKGDJFUYFEKPN-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.60
Rot. Bonds3

About N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine

N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine (PubChem CID 62591808) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine
PubChem CID62591808
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H21N3O2S/c1-11(2)16-10-12-6-5-9-18(12)15-13-7-3-4-8-14(13)21(19,20)17-15/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3
InChIKeyMZKGDJFUYFEKPN-UHFFFAOYSA-N
XLogP1.60
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-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-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine (CID 62591808) is N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine is CC(C)NCC1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine?
The InChIKey is MZKGDJFUYFEKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11(2)16-10-12-6-5-9-18(12)15-13-7-3-4-8-14(13)21(19,20)17-15/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3.
What are the key properties of N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine?
N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine has a molecular weight of 307.42 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62591808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).