N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide

C28H25N3O2S — CID 93127802

About N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide

N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide (PubChem CID 93127802) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide
• PubChem CID: 93127802
• Molecular Formula: C28H25N3O2S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.17
• IUPAC Name: N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide
• SMILES: CN(C)c1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3cccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C28H25N3O2S/c1-30(2)22-14-16-23(17-15-22)31-26(32)18-34-28(31)20-10-12-21(13-11-20)29-27(33)25-9-5-7-19-6-3-4-8-24(19)25/h3-17,28H,18H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: DMHRYLSNANRUMZ-NDEPHWFRSA-N
• XLogP: 5.94
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide?

The IUPAC name of N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide (CID 93127802) is N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide?

The canonical SMILES for N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide is CN(C)c1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3cccc4ccccc34)cc2)cc1.

What is the InChIKey of N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide?

The InChIKey is DMHRYLSNANRUMZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-30(2)22-14-16-23(17-15-22)31-26(32)18-34-28(31)20-10-12-21(13-11-20)29-27(33)25-9-5-7-19-6-3-4-8-24(19)25/h3-17,28H,18H2,1-2H3,(H,29,33)/t28-/m0/s1.

What are the key properties of N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide?

N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 93127802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).