(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide

C135H195N13O12S8 — CID 158204579

About (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide

(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide (PubChem CID 158204579) has the molecular formula C135H195N13O12S8 and a molecular weight of 2448.66 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide
• PubChem CID: 158204579
• Molecular Formula: C135H195N13O12S8
• Molecular Weight: 2448.66 g/mol
• Exact Mass: 2446.28
• IUPAC Name: (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide
• SMILES: C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
• InChI: InChI=1S/C35H51N3O3S2.C34H49N3O3S2.C33H48N4O3S2.C33H47N3O3S2/c1-5-9-29(39)20-28(22-34-36-31-13-12-27(24(2)3)21-33(31)43-34)35(41)37-30(26-10-7-6-8-11-26)14-15-32(40)25(4)23-38-16-18-42-19-17-38;1-5-28(38)19-27(21-33-35-30-12-11-26(23(2)3)20-32(30)42-33)34(40)36-29(25-9-7-6-8-10-25)13-14-31(39)24(4)22-37-15-17-41-18-16-37;1-22(2)25-10-11-28-30(18-25)42-32(35-28)20-26(19-31(39)34-4)33(40)36-27(24-8-6-5-7-9-24)12-13-29(38)23(3)21-37-14-16-41-17-15-37;1-22(2)26-10-11-29-31(19-26)41-32(34-29)20-27(18-24(4)37)33(39)35-28(25-8-6-5-7-9-25)12-13-30(38)23(3)21-36-14-16-40-17-15-36/h12-13,21,24,26,28,30H,4-11,14-20,22-23H2,1-3H3,(H,37,41);11-12,20,23,25,27,29H,4-10,13-19,21-22H2,1-3H3,(H,36,40);10-11,18,22,24,26-27H,3,5-9,12-17,19-21H2,1-2,4H3,(H,34,39)(H,36,40);10-11,19,22,25,27-28H,3,5-9,12-18,20-21H2,1-2,4H3,(H,35,39)/t28-,30+;27-,29+;26-,27+;27-,28+/m0000/s1
• InChIKey: GBIMTRQYOCXMAH-XGGAGNDKSA-N
• XLogP: 26.63
• TPSA: 329.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 59
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2448.66
LogP ≤ 5	26.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide (CID 158204579) is (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?

The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide is C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?

The InChIKey is GBIMTRQYOCXMAH-XGGAGNDKSA-N. The full InChI is InChI=1S/C35H51N3O3S2.C34H49N3O3S2.C33H48N4O3S2.C33H47N3O3S2/c1-5-9-29(39)20-28(22-34-36-31-13-12-27(24(2)3)21-33(31)43-34)35(41)37-30(26-10-7-6-8-11-26)14-15-32(40)25(4)23-38-16-18-42-19-17-38;1-5-28(38)19-27(21-33-35-30-12-11-26(23(2)3)20-32(30)42-33)34(40)36-29(25-9-7-6-8-10-25)13-14-31(39)24(4)22-37-15-17-41-18-16-37;1-22(2)25-10-11-28-30(18-25)42-32(35-28)20-26(19-31(39)34-4)33(40)36-27(24-8-6-5-7-9-24)12-13-29(38)23(3)21-37-14-16-41-17-15-37;1-22(2)26-10-11-29-31(19-26)41-32(34-29)20-27(18-24(4)37)33(39)35-28(25-8-6-5-7-9-25)12-13-30(38)23(3)21-36-14-16-40-17-15-36/h12-13,21,24,26,28,30H,4-11,14-20,22-23H2,1-3H3,(H,37,41);11-12,20,23,25,27,29H,4-10,13-19,21-22H2,1-3H3,(H,36,40);10-11,18,22,24,26-27H,3,5-9,12-17,19-21H2,1-2,4H3,(H,34,39)(H,36,40);10-11,19,22,25,27-28H,3,5-9,12-18,20-21H2,1-2,4H3,(H,35,39)/t28-,30+;27-,29+;26-,27+;27-,28+/m0000/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?

(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide has a molecular weight of 2448.66 g/mol, XLogP of 26.63, 59 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide is sourced from PubChem (CID 158204579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).