N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H29N5O4S3 — CID 59210323

About N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59210323) has the molecular formula C25H29N5O4S3 and a molecular weight of 559.74 g/mol. Its IUPAC name is N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 59210323
• Molecular Formula: C25H29N5O4S3
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.14
• IUPAC Name: N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1ccccc1N1CCOCC1)c1csc(C2CCN(C(=O)CCN3C(=O)CSC3=S)CC2)n1
• InChI: InChI=1S/C25H29N5O4S3/c31-21(7-10-30-22(32)16-37-25(30)35)29-8-5-17(6-9-29)24-27-19(15-36-24)23(33)26-18-3-1-2-4-20(18)28-11-13-34-14-12-28/h1-4,15,17H,5-14,16H2,(H,26,33)
• InChIKey: BWRUTSRKWBRCPI-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59210323) is N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCOCC1)c1csc(C2CCN(C(=O)CCN3C(=O)CSC3=S)CC2)n1.

What is the InChIKey of N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is BWRUTSRKWBRCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S3/c31-21(7-10-30-22(32)16-37-25(30)35)29-8-5-17(6-9-29)24-27-19(15-36-24)23(33)26-18-3-1-2-4-20(18)28-11-13-34-14-12-28/h1-4,15,17H,5-14,16H2,(H,26,33).

What are the key properties of N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 559.74 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-morpholin-4-ylphenyl)-2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59210323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).