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

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

2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59209290) has the molecular formula C28H25F3N4O4S3 and a molecular weight of 634.73 g/mol. Its IUPAC name is 2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name	2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID	59209290
Molecular Formula	C28H25F3N4O4S3
Molecular Weight	634.73 g/mol
Exact Mass	634.10
IUPAC Name	2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILES	O=C(Nc1ccccc1-c1ccc(OC(F)(F)F)cc1)c1csc(C2CCN(C(=O)CCN3C(=O)CSC3=S)CC2)n1
InChI	InChI=1S/C28H25F3N4O4S3/c29-28(30,31)39-19-7-5-17(6-8-19)20-3-1-2-4-21(20)32-25(38)22-15-41-26(33-22)18-9-12-34(13-10-18)23(36)11-14-35-24(37)16-42-27(35)40/h1-8,15,18H,9-14,16H2,(H,32,38)
InChIKey	DGHFFOONOQDGLN-UHFFFAOYSA-N
XLogP	5.92
TPSA	91.84 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59209290) is 2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1-c1ccc(OC(F)(F)F)cc1)c1csc(C2CCN(C(=O)CCN3C(=O)CSC3=S)CC2)n1.

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

The InChIKey is DGHFFOONOQDGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4S3/c29-28(30,31)39-19-7-5-17(6-8-19)20-3-1-2-4-21(20)32-25(38)22-15-41-26(33-22)18-9-12-34(13-10-18)23(36)11-14-35-24(37)16-42-27(35)40/h1-8,15,18H,9-14,16H2,(H,32,38).

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

2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 634.73 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).