4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C24H26ClN3OS — CID 142681609

About 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 142681609) has the molecular formula C24H26ClN3OS and a molecular weight of 440.01 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 142681609
• Molecular Formula: C24H26ClN3OS
• Molecular Weight: 440.01 g/mol
• Exact Mass: 439.15
• IUPAC Name: 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: CCC(C)(C)C1CCc2nc(NC(=O)c3ccc(-c4ncccc4Cl)cc3)sc2C1
• InChI: InChI=1S/C24H26ClN3OS/c1-4-24(2,3)17-11-12-19-20(14-17)30-23(27-19)28-22(29)16-9-7-15(8-10-16)21-18(25)6-5-13-26-21/h5-10,13,17H,4,11-12,14H2,1-3H3,(H,27,28,29)
• InChIKey: DQCJEFCSPPMNJH-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.01
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 142681609) is 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CCC(C)(C)C1CCc2nc(NC(=O)c3ccc(-c4ncccc4Cl)cc3)sc2C1.

What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is DQCJEFCSPPMNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3OS/c1-4-24(2,3)17-11-12-19-20(14-17)30-23(27-19)28-22(29)16-9-7-15(8-10-16)21-18(25)6-5-13-26-21/h5-10,13,17H,4,11-12,14H2,1-3H3,(H,27,28,29).

What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 440.01 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 142681609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).