N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine

C21H21N3S — CID 4279301

IUPACN-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine
SMILESCc1ccc2nc(-n3cccc3CNCCc3ccccc3)sc2c1
InChIInChI=1S/C21H21N3S/c1-16-9-10-19-20(14-16)25-21(23-19)24-13-5-8-18(24)15-22-12-11-17-6-3-2-4-7-17/h2-10,13-14,22H,11-12,15H2,1H3
InChIKeySTUNRGHAACMKQQ-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.73
Rot. Bonds6

About N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine

N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine (PubChem CID 4279301) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine
PubChem CID4279301
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC NameN-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine
SMILESCc1ccc2nc(-n3cccc3CNCCc3ccccc3)sc2c1
InChIInChI=1S/C21H21N3S/c1-16-9-10-19-20(14-16)25-21(23-19)24-13-5-8-18(24)15-22-12-11-17-6-3-2-4-7-17/h2-10,13-14,22H,11-12,15H2,1H3
InChIKeySTUNRGHAACMKQQ-UHFFFAOYSA-N
XLogP4.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(3-methylphenyl)pyrrol-2-yl]methyl]-2-phenylethanamine
CID 5030277
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3784448
2-indol-1-yl-6-methyl-1,3-benzothiazole
CID 15048330
1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3332257
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
2-phenyl-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
CID 66412851
2-(2,5-dimethylpyrrol-1-yl)-6-methyl-1,3-benzothiazole
CID 774195
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide
CID 176776992
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
6-methyl-2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-benzothiazole
CID 139217682
1-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 90611407

Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine (CID 4279301) is N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine is Cc1ccc2nc(-n3cccc3CNCCc3ccccc3)sc2c1.
What is the InChIKey of N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine?
The InChIKey is STUNRGHAACMKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-16-9-10-19-20(14-16)25-21(23-19)24-13-5-8-18(24)15-22-12-11-17-6-3-2-4-7-17/h2-10,13-14,22H,11-12,15H2,1H3.
What are the key properties of N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine?
N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine has a molecular weight of 347.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine is sourced from PubChem (CID 4279301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).