3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline

C17H19N3O2S — CID 177379880

IUPAC3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline
SMILESCOc1ccc(NCc2cccn2-c2cnc(C)s2)cc1OC
InChIInChI=1S/C17H19N3O2S/c1-12-18-11-17(23-12)20-8-4-5-14(20)10-19-13-6-7-15(21-2)16(9-13)22-3/h4-9,11,19H,10H2,1-3H3
InChIKeyHHDCRTJJZNPOTJ-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.87
Rot. Bonds6

About 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline

3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline (PubChem CID 177379880) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline
PubChem CID177379880
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline
SMILESCOc1ccc(NCc2cccn2-c2cnc(C)s2)cc1OC
InChIInChI=1S/C17H19N3O2S/c1-12-18-11-17(23-12)20-8-4-5-14(20)10-19-13-6-7-15(21-2)16(9-13)22-3/h4-9,11,19H,10H2,1-3H3
InChIKeyHHDCRTJJZNPOTJ-UHFFFAOYSA-N
XLogP3.87
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline 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 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline (CID 177379880) is 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline is COc1ccc(NCc2cccn2-c2cnc(C)s2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline?
The InChIKey is HHDCRTJJZNPOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-18-11-17(23-12)20-8-4-5-14(20)10-19-13-6-7-15(21-2)16(9-13)22-3/h4-9,11,19H,10H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline?
3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline has a molecular weight of 329.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[1-(2-methyl-1,3-thiazol-5-yl)pyrrol-2-yl]methyl]aniline is sourced from PubChem (CID 177379880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).