(2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide

C23H32N6O4S — CID 163136257

About (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide

(2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide (PubChem CID 163136257) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide
• PubChem CID: 163136257
• Molecular Formula: C23H32N6O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.22
• IUPAC Name: (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide
• SMILES: CN(C)c1ccc(C(=O)N2CCN(C(=O)[C@H]3CSCN3)[C@@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1
• InChI: InChI=1S/C23H32N6O4S/c1-27(2)16-7-5-15(6-8-16)22(32)28-10-11-29(23(33)18-13-34-14-25-18)19(12-28)21(31)26-17-4-3-9-24-20(17)30/h5-8,17-19,25H,3-4,9-14H2,1-2H3,(H,24,30)(H,26,31)/t17-,18-,19-/m1/s1
• InChIKey: IBJZIUBRDMTDMC-GUDVDZBRSA-N
• XLogP: -0.54
• TPSA: 114.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide?

The IUPAC name of (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide (CID 163136257) is (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide?

The canonical SMILES for (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide is CN(C)c1ccc(C(=O)N2CCN(C(=O)[C@H]3CSCN3)[C@@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1.

What is the InChIKey of (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide?

The InChIKey is IBJZIUBRDMTDMC-GUDVDZBRSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-27(2)16-7-5-15(6-8-16)22(32)28-10-11-29(23(33)18-13-34-14-25-18)19(12-28)21(31)26-17-4-3-9-24-20(17)30/h5-8,17-19,25H,3-4,9-14H2,1-2H3,(H,24,30)(H,26,31)/t17-,18-,19-/m1/s1.

What are the key properties of (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide?

(2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide has a molecular weight of 488.61 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperazine-2-carboxamide is sourced from PubChem (CID 163136257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).