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

C123H167Cl4N13O20S8 — CID 157128488

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

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide (PubChem CID 157128488) has the molecular formula C123H167Cl4N13O20S8 and a molecular weight of 2546.11 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide
• PubChem CID: 157128488
• Molecular Formula: C123H167Cl4N13O20S8
• Molecular Weight: 2546.11 g/mol
• Exact Mass: 2541.90
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1
• InChI: InChI=1S/C32H44ClN3O5S2.C31H42ClN3O5S2.C30H41ClN4O5S2.C30H40ClN3O5S2/c1-3-7-26(37)18-24(19-31-34-28-11-10-25(33)20-30(28)42-31)32(39)35-27(23-8-5-4-6-9-23)12-13-29(38)22(2)21-36-14-16-43(40,41)17-15-36;1-3-25(36)17-23(18-30-33-27-10-9-24(32)19-29(27)41-30)31(38)34-26(22-7-5-4-6-8-22)11-12-28(37)21(2)20-35-13-15-42(39,40)16-14-35;1-20(19-35-12-14-42(39,40)15-13-35)26(36)11-10-24(21-6-4-3-5-7-21)34-30(38)22(16-28(37)32-2)17-29-33-25-9-8-23(31)18-27(25)41-29;1-20(19-34-12-14-41(38,39)15-13-34)27(36)11-10-25(22-6-4-3-5-7-22)33-30(37)23(16-21(2)35)17-29-32-26-9-8-24(31)18-28(26)40-29/h10-11,20,23-24,27H,2-9,12-19,21H2,1H3,(H,35,39);9-10,19,22-23,26H,2-8,11-18,20H2,1H3,(H,34,38);8-9,18,21-22,24H,1,3-7,10-17,19H2,2H3,(H,32,37)(H,34,38);8-9,18,22-23,25H,1,3-7,10-17,19H2,2H3,(H,33,37)/t24-,27+;23-,26+;22-,24+;23-,25+/m0000/s1
• InChIKey: AITXGQHXRMUPQB-NYXUBBJESA-N
• XLogP: 19.48
• TPSA: 466.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 55
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2546.11
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

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

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide (CID 157128488) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide.

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

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)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-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide?

The InChIKey is AITXGQHXRMUPQB-NYXUBBJESA-N. The full InChI is InChI=1S/C32H44ClN3O5S2.C31H42ClN3O5S2.C30H41ClN4O5S2.C30H40ClN3O5S2/c1-3-7-26(37)18-24(19-31-34-28-11-10-25(33)20-30(28)42-31)32(39)35-27(23-8-5-4-6-9-23)12-13-29(38)22(2)21-36-14-16-43(40,41)17-15-36;1-3-25(36)17-23(18-30-33-27-10-9-24(32)19-29(27)41-30)31(38)34-26(22-7-5-4-6-8-22)11-12-28(37)21(2)20-35-13-15-42(39,40)16-14-35;1-20(19-35-12-14-42(39,40)15-13-35)26(36)11-10-24(21-6-4-3-5-7-21)34-30(38)22(16-28(37)32-2)17-29-33-25-9-8-23(31)18-27(25)41-29;1-20(19-34-12-14-41(38,39)15-13-34)27(36)11-10-25(22-6-4-3-5-7-22)33-30(37)23(16-21(2)35)17-29-32-26-9-8-24(31)18-28(26)40-29/h10-11,20,23-24,27H,2-9,12-19,21H2,1H3,(H,35,39);9-10,19,22-23,26H,2-8,11-18,20H2,1H3,(H,34,38);8-9,18,21-22,24H,1,3-7,10-17,19H2,2H3,(H,32,37)(H,34,38);8-9,18,22-23,25H,1,3-7,10-17,19H2,2H3,(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-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide has a molecular weight of 2546.11 g/mol, XLogP of 19.48, 55 rotatable bonds, 5 hydrogen bond donors, and 32 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-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide is sourced from PubChem (CID 157128488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).