4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline

C24H25N3O2S3 — CID 25188504

IUPAC4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline
SMILESCc1ccc2nc(-c3ccc(NCC4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIInChI=1S/C24H25N3O2S3/c1-17-4-9-21-22(15-17)31-24(26-21)19-5-7-20(8-6-19)25-16-18-10-12-27(13-11-18)32(28,29)23-3-2-14-30-23/h2-9,14-15,18,25H,10-13,16H2,1H3
InChIKeyYXYSPRPMDBZIND-UHFFFAOYSA-N
MW483.68 g/mol
LogP5.85
Rot. Bonds6

About 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline

4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline (PubChem CID 25188504) has the molecular formula C24H25N3O2S3 and a molecular weight of 483.68 g/mol. Its IUPAC name is 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline
PubChem CID25188504
Molecular FormulaC24H25N3O2S3
Molecular Weight483.68 g/mol
Exact Mass483.11
IUPAC Name4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline
SMILESCc1ccc2nc(-c3ccc(NCC4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIInChI=1S/C24H25N3O2S3/c1-17-4-9-21-22(15-17)31-24(26-21)19-5-7-20(8-6-19)25-16-18-10-12-27(13-11-18)32(28,29)23-3-2-14-30-23/h2-9,14-15,18,25H,10-13,16H2,1H3
InChIKeyYXYSPRPMDBZIND-UHFFFAOYSA-N
XLogP5.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-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 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline?
The IUPAC name of 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline (CID 25188504) is 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline.
What is the SMILES notation for 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline?
The canonical SMILES for 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline is Cc1ccc2nc(-c3ccc(NCC4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1.
What is the InChIKey of 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline?
The InChIKey is YXYSPRPMDBZIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S3/c1-17-4-9-21-22(15-17)31-24(26-21)19-5-7-20(8-6-19)25-16-18-10-12-27(13-11-18)32(28,29)23-3-2-14-30-23/h2-9,14-15,18,25H,10-13,16H2,1H3.
What are the key properties of 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline?
4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline has a molecular weight of 483.68 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-1,3-benzothiazol-2-yl)-N-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]aniline is sourced from PubChem (CID 25188504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).