4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

C24H29N3O3S — CID 3978725

About 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3978725) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3978725
• Molecular Formula: C24H29N3O3S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.19
• IUPAC Name: 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)C(NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)sc2c1
• InChI: InChI=1S/C24H29N3O3S/c1-14(2)20(26-21(28)15-7-9-16(10-8-15)24(3,4)5)22(29)27-23-25-18-12-11-17(30-6)13-19(18)31-23/h7-14,20H,1-6H3,(H,26,28)(H,25,27,29)
• InChIKey: BRQLPSBZTOXZTI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3978725) is 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc2nc(NC(=O)C(NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)sc2c1.

What is the InChIKey of 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is BRQLPSBZTOXZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-14(2)20(26-21(28)15-7-9-16(10-8-15)24(3,4)5)22(29)27-23-25-18-12-11-17(30-6)13-19(18)31-23/h7-14,20H,1-6H3,(H,26,28)(H,25,27,29).

What are the key properties of 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?

4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 439.58 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3978725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).