(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide

C107H143N9O16S4 — CID 157451252

About (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide

(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide (PubChem CID 157451252) has the molecular formula C107H143N9O16S4 and a molecular weight of 1939.64 g/mol. Its IUPAC name is (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide
• PubChem CID: 157451252
• Molecular Formula: C107H143N9O16S4
• Molecular Weight: 1939.64 g/mol
• Exact Mass: 1937.95
• IUPAC Name: (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide
• SMILES: C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCOCC1
• InChI: InChI=1S/C28H38N2O4S.C27H36N2O4S.C26H35N3O4S.C26H34N2O4S/c1-4-7-23(32)17-21(18-27-29-25-10-8-19(5-2)16-26(25)35-27)28(33)30-24(11-9-22(31)6-3)20-12-14-34-15-13-20;1-4-18-7-9-24-25(15-18)34-26(28-24)17-20(16-22(31)6-3)27(32)29-23(10-8-21(30)5-2)19-11-13-33-14-12-19;1-4-17-6-8-22-23(14-17)34-25(28-22)16-19(15-24(31)27-3)26(32)29-21(9-7-20(30)5-2)18-10-12-33-13-11-18;1-4-18-6-8-23-24(15-18)33-25(27-23)16-20(14-17(3)29)26(31)28-22(9-7-21(30)5-2)19-10-12-32-13-11-19/h6,8,10,16,20-21,24H,3-5,7,9,11-15,17-18H2,1-2H3,(H,30,33);5,7,9,15,19-20,23H,2,4,6,8,10-14,16-17H2,1,3H3,(H,29,32);5-6,8,14,18-19,21H,2,4,7,9-13,15-16H2,1,3H3,(H,27,31)(H,29,32);5-6,8,15,19-20,22H,2,4,7,9-14,16H2,1,3H3,(H,28,31)/t21-,24+;20-,23+;19-,21+;20-,22+/m0000/s1
• InChIKey: BSVGPQOOWJCAKC-QNQVOEPOSA-N
• XLogP: 18.10
• TPSA: 353.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.64
LogP ≤ 5	18.10
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-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide?

The IUPAC name of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide (CID 157451252) is (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide.

What is the SMILES notation for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide?

The canonical SMILES for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide is C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.

What is the InChIKey of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide?

The InChIKey is BSVGPQOOWJCAKC-QNQVOEPOSA-N. The full InChI is InChI=1S/C28H38N2O4S.C27H36N2O4S.C26H35N3O4S.C26H34N2O4S/c1-4-7-23(32)17-21(18-27-29-25-10-8-19(5-2)16-26(25)35-27)28(33)30-24(11-9-22(31)6-3)20-12-14-34-15-13-20;1-4-18-7-9-24-25(15-18)34-26(28-24)17-20(16-22(31)6-3)27(32)29-23(10-8-21(30)5-2)19-11-13-33-14-12-19;1-4-17-6-8-22-23(14-17)34-25(28-22)16-19(15-24(31)27-3)26(32)29-21(9-7-20(30)5-2)18-10-12-33-13-11-18;1-4-18-6-8-23-24(15-18)33-25(27-23)16-20(14-17(3)29)26(31)28-22(9-7-21(30)5-2)19-10-12-32-13-11-19/h6,8,10,16,20-21,24H,3-5,7,9,11-15,17-18H2,1-2H3,(H,30,33);5,7,9,15,19-20,23H,2,4,6,8,10-14,16-17H2,1,3H3,(H,29,32);5-6,8,14,18-19,21H,2,4,7,9-13,15-16H2,1,3H3,(H,27,31)(H,29,32);5-6,8,15,19-20,22H,2,4,7,9-14,16H2,1,3H3,(H,28,31)/t21-,24+;20-,23+;19-,21+;20-,22+/m0000/s1.

What are the key properties of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide?

(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide has a molecular weight of 1939.64 g/mol, XLogP of 18.10, 51 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide is sourced from PubChem (CID 157451252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).