N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide

C23H40N4O2S — CID 142442628

About N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide

N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide (PubChem CID 142442628) has the molecular formula C23H40N4O2S and a molecular weight of 436.67 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide
• PubChem CID: 142442628
• Molecular Formula: C23H40N4O2S
• Molecular Weight: 436.67 g/mol
• Exact Mass: 436.29
• IUPAC Name: N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide
• SMILES: CC.CC(C)CCC(N)=O.CC(C)c1ccc2nc(CCC(=O)NCCN)sc2c1
• InChI: InChI=1S/C15H21N3OS.C6H13NO.C2H6/c1-10(2)11-3-4-12-13(9-11)20-15(18-12)6-5-14(19)17-8-7-16;1-5(2)3-4-6(7)8;1-2/h3-4,9-10H,5-8,16H2,1-2H3,(H,17,19);5H,3-4H2,1-2H3,(H2,7,8);1-2H3
• InChIKey: KUNPUHMTGSGTMI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide?

The IUPAC name of N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide (CID 142442628) is N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide.

What is the SMILES notation for N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide?

The canonical SMILES for N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide is CC.CC(C)CCC(N)=O.CC(C)c1ccc2nc(CCC(=O)NCCN)sc2c1.

What is the InChIKey of N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide?

The InChIKey is KUNPUHMTGSGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.C6H13NO.C2H6/c1-10(2)11-3-4-12-13(9-11)20-15(18-12)6-5-14(19)17-8-7-16;1-5(2)3-4-6(7)8;1-2/h3-4,9-10H,5-8,16H2,1-2H3,(H,17,19);5H,3-4H2,1-2H3,(H2,7,8);1-2H3.

What are the key properties of N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide?

N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide has a molecular weight of 436.67 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;ethane;4-methylpentanamide is sourced from PubChem (CID 142442628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).