(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide

C29H35ClN4O3S — CID 162008639

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide (PubChem CID 162008639) has the molecular formula C29H35ClN4O3S and a molecular weight of 555.14 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide
• PubChem CID: 162008639
• Molecular Formula: C29H35ClN4O3S
• Molecular Weight: 555.14 g/mol
• Exact Mass: 554.21
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide
• SMILES: CNC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)Cc1ccccc1
• InChI: InChI=1S/C29H35ClN4O3S/c1-31-27(36)17-21(18-28-33-25-14-11-22(30)19-26(25)38-28)29(37)32-23(16-20-8-5-4-6-9-20)12-13-24(35)10-7-15-34(2)3/h4-11,14,19,21,23H,12-13,15-18H2,1-3H3,(H,31,36)(H,32,37)/b10-7+/t21-,23+/m0/s1
• InChIKey: ZJKMMVJMNJWNAL-DDTLMERQSA-N
• XLogP: 4.44
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.14
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide (CID 162008639) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide.

What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide?

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide is CNC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)Cc1ccccc1.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide?

The InChIKey is ZJKMMVJMNJWNAL-DDTLMERQSA-N. The full InChI is InChI=1S/C29H35ClN4O3S/c1-31-27(36)17-21(18-28-33-25-14-11-22(30)19-26(25)38-28)29(37)32-23(16-20-8-5-4-6-9-20)12-13-24(35)10-7-15-34(2)3/h4-11,14,19,21,23H,12-13,15-18H2,1-3H3,(H,31,36)(H,32,37)/b10-7+/t21-,23+/m0/s1.

What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide has a molecular weight of 555.14 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide is sourced from PubChem (CID 162008639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).