2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline

C19H19N3O2S2 — CID 68750453

IUPAC2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline
SMILESCS(=O)(=O)c1cccc(N2CCc3ncsc3C2c2ccccc2N)c1
InChIInChI=1S/C19H19N3O2S2/c1-26(23,24)14-6-4-5-13(11-14)22-10-9-17-19(25-12-21-17)18(22)15-7-2-3-8-16(15)20/h2-8,11-12,18H,9-10,20H2,1H3
InChIKeyRXHWVOAHPAGTEH-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.28
Rot. Bonds3

About 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline

2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline (PubChem CID 68750453) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline.

Molecular Properties

Compound Name2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline
PubChem CID68750453
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline
SMILESCS(=O)(=O)c1cccc(N2CCc3ncsc3C2c2ccccc2N)c1
InChIInChI=1S/C19H19N3O2S2/c1-26(23,24)14-6-4-5-13(11-14)22-10-9-17-19(25-12-21-17)18(22)15-7-2-3-8-16(15)20/h2-8,11-12,18H,9-10,20H2,1H3
InChIKeyRXHWVOAHPAGTEH-UHFFFAOYSA-N
XLogP3.28
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline?
The IUPAC name of 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline (CID 68750453) is 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline.
What is the SMILES notation for 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline?
The canonical SMILES for 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline is CS(=O)(=O)c1cccc(N2CCc3ncsc3C2c2ccccc2N)c1.
What is the InChIKey of 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline?
The InChIKey is RXHWVOAHPAGTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-26(23,24)14-6-4-5-13(11-14)22-10-9-17-19(25-12-21-17)18(22)15-7-2-3-8-16(15)20/h2-8,11-12,18H,9-10,20H2,1H3.
What are the key properties of 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline?
2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline has a molecular weight of 385.51 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]aniline is sourced from PubChem (CID 68750453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).