(2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide

C27H29N3O2S — CID 93127857

IUPAC(2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(N(C)C)cc2)c1)c1ccccc1
InChIInChI=1S/C27H29N3O2S/c1-4-24(19-9-6-5-7-10-19)26(32)28-21-12-8-11-20(17-21)27-30(25(31)18-33-27)23-15-13-22(14-16-23)29(2)3/h5-17,24,27H,4,18H2,1-3H3,(H,28,32)/t24-,27-/m1/s1
InChIKeyYUDYTNDMXUAFPK-SHQCIBLASA-N
MW459.62 g/mol
LogP5.66
Rot. Bonds7

About (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide

(2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide (PubChem CID 93127857) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
PubChem CID93127857
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name(2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(N(C)C)cc2)c1)c1ccccc1
InChIInChI=1S/C27H29N3O2S/c1-4-24(19-9-6-5-7-10-19)26(32)28-21-12-8-11-20(17-21)27-30(25(31)18-33-27)23-15-13-22(14-16-23)29(2)3/h5-17,24,27H,4,18H2,1-3H3,(H,28,32)/t24-,27-/m1/s1
InChIKeyYUDYTNDMXUAFPK-SHQCIBLASA-N
XLogP5.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[3-[(2R)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
CID 93127208
N-[4-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2,2-diphenylacetamide
CID 93127787
N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-methylbenzamide
CID 93127838
(2S)-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
CID 93126927
(2R)-N-[4-[(2S)-3-(3-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
CID 93127138
N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 93127885
(2S)-2-ethyl-N-[3-[(2R)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]hexanamide
CID 93125034
(2R)-2-ethyl-N-[3-[(2R)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]hexanamide
CID 93125033
N-[3-[(2R)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-3-phenylpropanamide
CID 93125038
N-[3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 42806131
(2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
CID 93127504
N-[4-[(2S)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]naphthalene-1-carboxamide
CID 93127802

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide (CID 93127857) is (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(N(C)C)cc2)c1)c1ccccc1.
What is the InChIKey of (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide?
The InChIKey is YUDYTNDMXUAFPK-SHQCIBLASA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-4-24(19-9-6-5-7-10-19)26(32)28-21-12-8-11-20(17-21)27-30(25(31)18-33-27)23-15-13-22(14-16-23)29(2)3/h5-17,24,27H,4,18H2,1-3H3,(H,28,32)/t24-,27-/m1/s1.
What are the key properties of (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide?
(2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide has a molecular weight of 459.62 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(2R)-3-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 93127857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).