(2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

C34H51N3O3S — CID 147453745

About (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

(2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 147453745) has the molecular formula C34H51N3O3S and a molecular weight of 581.87 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
• PubChem CID: 147453745
• Molecular Formula: C34H51N3O3S
• Molecular Weight: 581.87 g/mol
• Exact Mass: 581.37
• IUPAC Name: (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
• SMILES: CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)C1CCN(CC)CC1)C1CCCCC1
• InChI: InChI=1S/C34H51N3O3S/c1-5-28(38)20-27(22-33-35-30-13-12-26(23(3)4)21-32(30)41-33)34(40)36-29(24-10-8-7-9-11-24)14-15-31(39)25-16-18-37(6-2)19-17-25/h12-13,21,23-25,27,29H,5-11,14-20,22H2,1-4H3,(H,36,40)/t27-,29+/m0/s1
• InChIKey: DYOJRYVRVYREHB-LMSSTIIKSA-N
• XLogP: 7.09
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.87
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 147453745) is (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)C1CCN(CC)CC1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The InChIKey is DYOJRYVRVYREHB-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H51N3O3S/c1-5-28(38)20-27(22-33-35-30-13-12-26(23(3)4)21-32(30)41-33)34(40)36-29(24-10-8-7-9-11-24)14-15-31(39)25-16-18-37(6-2)19-17-25/h12-13,21,23-25,27,29H,5-11,14-20,22H2,1-4H3,(H,36,40)/t27-,29+/m0/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

(2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 581.87 g/mol, XLogP of 7.09, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-cyclohexyl-4-(1-ethylpiperidin-4-yl)-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 147453745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).