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

C119H159Cl4N13O24S8 — CID 157384738

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

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide (PubChem CID 157384738) has the molecular formula C119H159Cl4N13O24S8 and a molecular weight of 2554.00 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide
• PubChem CID: 157384738
• Molecular Formula: C119H159Cl4N13O24S8
• Molecular Weight: 2554.00 g/mol
• Exact Mass: 2549.81
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide
• SMILES: C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1
• InChI: InChI=1S/C31H42ClN3O6S2.C30H40ClN3O6S2.C29H39ClN4O6S2.C29H38ClN3O6S2/c1-3-4-25(36)17-23(18-30-33-27-6-5-24(32)19-29(27)42-30)31(38)34-26(22-9-13-41-14-10-22)7-8-28(37)21(2)20-35-11-15-43(39,40)16-12-35;1-3-24(35)16-22(17-29-32-26-5-4-23(31)18-28(26)41-29)30(37)33-25(21-8-12-40-13-9-21)6-7-27(36)20(2)19-34-10-14-42(38,39)15-11-34;1-19(18-34-9-13-42(38,39)14-10-34)25(35)6-5-23(20-7-11-40-12-8-20)33-29(37)21(15-27(36)31-2)16-28-32-24-4-3-22(30)17-26(24)41-28;1-19(18-33-9-13-41(37,38)14-10-33)26(35)6-5-24(21-7-11-39-12-8-21)32-29(36)22(15-20(2)34)16-28-31-25-4-3-23(30)17-27(25)40-28/h5-6,19,22-23,26H,2-4,7-18,20H2,1H3,(H,34,38);4-5,18,21-22,25H,2-3,6-17,19H2,1H3,(H,33,37);3-4,17,20-21,23H,1,5-16,18H2,2H3,(H,31,36)(H,33,37);3-4,17,21-22,24H,1,5-16,18H2,2H3,(H,32,36)/t23-,26+;22-,25+;21-,23+;22-,24+/m0000/s1
• InChIKey: BLHKHMNISDQZSY-CNGYEZFMSA-N
• XLogP: 14.87
• TPSA: 502.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 55
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2554.00
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

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)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide (CID 157384738) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide.

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

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide is C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1.

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

The InChIKey is BLHKHMNISDQZSY-CNGYEZFMSA-N. The full InChI is InChI=1S/C31H42ClN3O6S2.C30H40ClN3O6S2.C29H39ClN4O6S2.C29H38ClN3O6S2/c1-3-4-25(36)17-23(18-30-33-27-6-5-24(32)19-29(27)42-30)31(38)34-26(22-9-13-41-14-10-22)7-8-28(37)21(2)20-35-11-15-43(39,40)16-12-35;1-3-24(35)16-22(17-29-32-26-5-4-23(31)18-28(26)41-29)30(37)33-25(21-8-12-40-13-9-21)6-7-27(36)20(2)19-34-10-14-42(38,39)15-11-34;1-19(18-34-9-13-42(38,39)14-10-34)25(35)6-5-23(20-7-11-40-12-8-20)33-29(37)21(15-27(36)31-2)16-28-32-24-4-3-22(30)17-26(24)41-28;1-19(18-33-9-13-41(37,38)14-10-33)26(35)6-5-24(21-7-11-39-12-8-21)32-29(36)22(15-20(2)34)16-28-31-25-4-3-23(30)17-27(25)40-28/h5-6,19,22-23,26H,2-4,7-18,20H2,1H3,(H,34,38);4-5,18,21-22,25H,2-3,6-17,19H2,1H3,(H,33,37);3-4,17,20-21,23H,1,5-16,18H2,2H3,(H,31,36)(H,33,37);3-4,17,21-22,24H,1,5-16,18H2,2H3,(H,32,36)/t23-,26+;22-,25+;21-,23+;22-,24+/m0000/s1.

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

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide has a molecular weight of 2554.00 g/mol, XLogP of 14.87, 55 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxopentanamide is sourced from PubChem (CID 157384738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).