(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide

C123H167Cl4N13O12S4 — CID 158551854

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide (PubChem CID 158551854) has the molecular formula C123H167Cl4N13O12S4 and a molecular weight of 2289.85 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide
• PubChem CID: 158551854
• Molecular Formula: C123H167Cl4N13O12S4
• Molecular Weight: 2289.85 g/mol
• Exact Mass: 2286.05
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide
• SMILES: C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1
• InChI: InChI=1S/C32H44ClN3O3S.C31H42ClN3O3S.C30H41ClN4O3S.C30H40ClN3O3S/c1-3-9-26(37)18-24(19-31-34-28-13-12-25(33)20-30(28)40-31)32(39)35-27(23-10-5-4-6-11-23)14-15-29(38)22(2)21-36-16-7-8-17-36;1-3-25(36)17-23(18-30-33-27-12-11-24(32)19-29(27)39-30)31(38)34-26(22-9-5-4-6-10-22)13-14-28(37)21(2)20-35-15-7-8-16-35;1-20(19-35-14-6-7-15-35)26(36)13-12-24(21-8-4-3-5-9-21)34-30(38)22(16-28(37)32-2)17-29-33-25-11-10-23(31)18-27(25)39-29;1-20(19-34-14-6-7-15-34)27(36)13-12-25(22-8-4-3-5-9-22)33-30(37)23(16-21(2)35)17-29-32-26-11-10-24(31)18-28(26)38-29/h12-13,20,23-24,27H,2-11,14-19,21H2,1H3,(H,35,39);11-12,19,22-23,26H,2-10,13-18,20H2,1H3,(H,34,38);10-11,18,21-22,24H,1,3-9,12-17,19H2,2H3,(H,32,37)(H,34,38);10-11,18,22-23,25H,1,3-9,12-17,19H2,2H3,(H,33,37)/t24-,27+;23-,26+;22-,24+;23-,25+/m0000/s1
• InChIKey: HPUXMAAULJVJFZ-NYXUBBJESA-N
• XLogP: 24.94
• TPSA: 329.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 55
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.85
LogP ≤ 5	24.94
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-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide (CID 158551854) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide.

What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide?

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide is C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide?

The InChIKey is HPUXMAAULJVJFZ-NYXUBBJESA-N. The full InChI is InChI=1S/C32H44ClN3O3S.C31H42ClN3O3S.C30H41ClN4O3S.C30H40ClN3O3S/c1-3-9-26(37)18-24(19-31-34-28-13-12-25(33)20-30(28)40-31)32(39)35-27(23-10-5-4-6-11-23)14-15-29(38)22(2)21-36-16-7-8-17-36;1-3-25(36)17-23(18-30-33-27-12-11-24(32)19-29(27)39-30)31(38)34-26(22-9-5-4-6-10-22)13-14-28(37)21(2)20-35-15-7-8-16-35;1-20(19-35-14-6-7-15-35)26(36)13-12-24(21-8-4-3-5-9-21)34-30(38)22(16-28(37)32-2)17-29-33-25-11-10-23(31)18-27(25)39-29;1-20(19-34-14-6-7-15-34)27(36)13-12-25(22-8-4-3-5-9-22)33-30(37)23(16-21(2)35)17-29-32-26-11-10-24(31)18-28(26)38-29/h12-13,20,23-24,27H,2-11,14-19,21H2,1H3,(H,35,39);11-12,19,22-23,26H,2-10,13-18,20H2,1H3,(H,34,38);10-11,18,21-22,24H,1,3-9,12-17,19H2,2H3,(H,32,37)(H,34,38);10-11,18,22-23,25H,1,3-9,12-17,19H2,2H3,(H,33,37)/t24-,27+;23-,26+;22-,24+;23-,25+/m0000/s1.

What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide has a molecular weight of 2289.85 g/mol, XLogP of 24.94, 55 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-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxopentanamide is sourced from PubChem (CID 158551854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).