(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide

C107H151Cl4N13O12S4 — CID 158478241

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide (PubChem CID 158478241) has the molecular formula C107H151Cl4N13O12S4 and a molecular weight of 2081.54 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide
• PubChem CID: 158478241
• Molecular Formula: C107H151Cl4N13O12S4
• Molecular Weight: 2081.54 g/mol
• Exact Mass: 2077.92
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide
• SMILES: C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC
• InChI: InChI=1S/C28H40ClN3O3S.C27H38ClN3O3S.C26H37ClN4O3S.C26H36ClN3O3S/c1-7-9-22(33)14-20(15-27-30-24-11-10-21(29)16-26(24)36-27)28(35)31-23(18(3)8-2)12-13-25(34)19(4)17-32(5)6;1-7-17(3)22(11-12-24(33)18(4)16-31(5)6)30-27(34)19(13-21(32)8-2)14-26-29-23-10-9-20(28)15-25(23)35-26;1-7-16(2)20(10-11-22(32)17(3)15-31(5)6)30-26(34)18(12-24(33)28-4)13-25-29-21-9-8-19(27)14-23(21)35-25;1-7-16(2)21(10-11-23(32)17(3)15-30(5)6)29-26(33)19(12-18(4)31)13-25-28-22-9-8-20(27)14-24(22)34-25/h10-11,16,18,20,23H,4,7-9,12-15,17H2,1-3,5-6H3,(H,31,35);9-10,15,17,19,22H,4,7-8,11-14,16H2,1-3,5-6H3,(H,30,34);8-9,14,16,18,20H,3,7,10-13,15H2,1-2,4-6H3,(H,28,33)(H,30,34);8-9,14,16,19,21H,3,7,10-13,15H2,1-2,4-6H3,(H,29,33)/t18-,20-,23+;17-,19-,22+;16-,18-,20+;16-,19-,21+/m0000/s1
• InChIKey: HHEXLWLHIUVUFL-BJCSGFAPSA-N
• XLogP: 20.67
• TPSA: 329.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.54
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide (CID 158478241) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide.

What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide?

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide is C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide?

The InChIKey is HHEXLWLHIUVUFL-BJCSGFAPSA-N. The full InChI is InChI=1S/C28H40ClN3O3S.C27H38ClN3O3S.C26H37ClN4O3S.C26H36ClN3O3S/c1-7-9-22(33)14-20(15-27-30-24-11-10-21(29)16-26(24)36-27)28(35)31-23(18(3)8-2)12-13-25(34)19(4)17-32(5)6;1-7-17(3)22(11-12-24(33)18(4)16-31(5)6)30-27(34)19(13-21(32)8-2)14-26-29-23-10-9-20(28)15-25(23)35-26;1-7-16(2)20(10-11-22(32)17(3)15-31(5)6)30-26(34)18(12-24(33)28-4)13-25-29-21-9-8-19(27)14-23(21)35-25;1-7-16(2)21(10-11-23(32)17(3)15-30(5)6)29-26(33)19(12-18(4)31)13-25-28-22-9-8-20(27)14-24(22)34-25/h10-11,16,18,20,23H,4,7-9,12-15,17H2,1-3,5-6H3,(H,31,35);9-10,15,17,19,22H,4,7-8,11-14,16H2,1-3,5-6H3,(H,30,34);8-9,14,16,18,20H,3,7,10-13,15H2,1-2,4-6H3,(H,28,33)(H,30,34);8-9,14,16,19,21H,3,7,10-13,15H2,1-2,4-6H3,(H,29,33)/t18-,20-,23+;17-,19-,22+;16-,18-,20+;16-,19-,21+/m0000/s1.

What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide has a molecular weight of 2081.54 g/mol, XLogP of 20.67, 59 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-8-[(dimethylamino)methyl]-3-methyl-7-oxonon-8-en-4-yl]-4-oxopentanamide is sourced from PubChem (CID 158478241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).