(2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

C35H53N3O3S — CID 142442591

About (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

(2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 142442591) has the molecular formula C35H53N3O3S and a molecular weight of 595.89 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
• PubChem CID: 142442591
• Molecular Formula: C35H53N3O3S
• Molecular Weight: 595.89 g/mol
• Exact Mass: 595.38
• IUPAC Name: (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-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](CCCC(=O)C1CCN(CC)CC1)C1CCCCC1
• InChI: InChI=1S/C35H53N3O3S/c1-5-29(39)21-28(23-34-36-31-16-15-27(24(3)4)22-33(31)42-34)35(41)37-30(25-11-8-7-9-12-25)13-10-14-32(40)26-17-19-38(6-2)20-18-26/h15-16,22,24-26,28,30H,5-14,17-21,23H2,1-4H3,(H,37,41)/t28-,30+/m0/s1
• InChIKey: GUDLJQVYWLVTFQ-MFMCTBQISA-N
• XLogP: 7.48
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.89
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 142442591) is (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-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-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-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](CCCC(=O)C1CCN(CC)CC1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The InChIKey is GUDLJQVYWLVTFQ-MFMCTBQISA-N. The full InChI is InChI=1S/C35H53N3O3S/c1-5-29(39)21-28(23-34-36-31-16-15-27(24(3)4)22-33(31)42-34)35(41)37-30(25-11-8-7-9-12-25)13-10-14-32(40)26-17-19-38(6-2)20-18-26/h15-16,22,24-26,28,30H,5-14,17-21,23H2,1-4H3,(H,37,41)/t28-,30+/m0/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

(2S)-N-[(1R)-1-cyclohexyl-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 595.89 g/mol, XLogP of 7.48, 15 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-5-(1-ethylpiperidin-4-yl)-5-oxopentyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 142442591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).