N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide

C24H29ClN4O3S — CID 87078951

About N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide

N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide (PubChem CID 87078951) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide
• PubChem CID: 87078951
• Molecular Formula: C24H29ClN4O3S
• Molecular Weight: 489.04 g/mol
• Exact Mass: 488.16
• IUPAC Name: N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide
• SMILES: CC(=O)N(NCc1ccccc1Cl)[C@H](CON(C=O)c1nc2ccc(C)cc2s1)CC(C)C
• InChI: InChI=1S/C24H29ClN4O3S/c1-16(2)11-20(29(18(4)31)26-13-19-7-5-6-8-21(19)25)14-32-28(15-30)24-27-22-10-9-17(3)12-23(22)33-24/h5-10,12,15-16,20,26H,11,13-14H2,1-4H3/t20-/m0/s1
• InChIKey: BXVNAXGZZJDCFI-FQEVSTJZSA-N
• XLogP: 5.12
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.04
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide (CID 87078951) is N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide.

What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide is CC(=O)N(NCc1ccccc1Cl)[C@H](CON(C=O)c1nc2ccc(C)cc2s1)CC(C)C.

What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide?

The InChIKey is BXVNAXGZZJDCFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-16(2)11-20(29(18(4)31)26-13-19-7-5-6-8-21(19)25)14-32-28(15-30)24-27-22-10-9-17(3)12-23(22)33-24/h5-10,12,15-16,20,26H,11,13-14H2,1-4H3/t20-/m0/s1.

What are the key properties of N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide?

N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide has a molecular weight of 489.04 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]-4-methylpentoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)formamide is sourced from PubChem (CID 87078951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).