N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide

C24H22N4O2S — CID 134203947

About N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide

N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide (PubChem CID 134203947) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide
• PubChem CID: 134203947
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide
• SMILES: CCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)Cc4ccccc4)c3)cc2s1
• InChI: InChI=1S/C24H22N4O2S/c1-3-22(29)28-24-27-19-10-9-17(13-21(19)31-24)18-12-20(15(2)25-14-18)26-23(30)11-16-7-5-4-6-8-16/h4-10,12-14H,3,11H2,1-2H3,(H,26,30)(H,27,28,29)
• InChIKey: VMMRIOJKDWLGAY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide?

The IUPAC name of N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide (CID 134203947) is N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide.

What is the SMILES notation for N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide?

The canonical SMILES for N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide is CCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)Cc4ccccc4)c3)cc2s1.

What is the InChIKey of N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide?

The InChIKey is VMMRIOJKDWLGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-3-22(29)28-24-27-19-10-9-17(13-21(19)31-24)18-12-20(15(2)25-14-18)26-23(30)11-16-7-5-4-6-8-16/h4-10,12-14H,3,11H2,1-2H3,(H,26,30)(H,27,28,29).

What are the key properties of N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide?

N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 430.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 134203947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).