4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide

C24H27N3O4S — CID 1493716

IUPAC4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2(N3C(=O)C[C@@H]3c3ccc4c(c3)OCO4)CCSCC2)cc1
InChIInChI=1S/C24H27N3O4S/c1-26(2)18-6-4-17(5-7-18)25-23(29)24(9-11-32-12-10-24)27-19(14-22(27)28)16-3-8-20-21(13-16)31-15-30-20/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,25,29)/t19-/m1/s1
InChIKeySOSHFZIMOFMMLW-LJQANCHMSA-N
MW453.56 g/mol
LogP3.66
Rot. Bonds5

About 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide

4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide (PubChem CID 1493716) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide.

Molecular Properties

Compound Name4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide
PubChem CID1493716
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2(N3C(=O)C[C@@H]3c3ccc4c(c3)OCO4)CCSCC2)cc1
InChIInChI=1S/C24H27N3O4S/c1-26(2)18-6-4-17(5-7-18)25-23(29)24(9-11-32-12-10-24)27-19(14-22(27)28)16-3-8-20-21(13-16)31-15-30-20/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,25,29)/t19-/m1/s1
InChIKeySOSHFZIMOFMMLW-LJQANCHMSA-N
XLogP3.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide
CID 1495312
N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]cyclopentane-1-carboxamide
CID 43822158
N-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)-4-oxoazetidin-1-yl]cyclopentane-1-carboxamide
CID 43822157
N-[1-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]cyclohexyl]-4-(dimethylamino)benzamide
CID 1493626
(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025508
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
2-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3548492
1-methyl-N-(4-morpholin-4-ylphenyl)-4-(2-oxo-4-phenylazetidin-1-yl)piperidine-4-carboxamide
CID 43822181
2-(1,3-benzodioxol-5-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 5114817
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113178353
3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide
CID 56968835

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide?
The IUPAC name of 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide (CID 1493716) is 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide.
What is the SMILES notation for 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide?
The canonical SMILES for 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide is CN(C)c1ccc(NC(=O)C2(N3C(=O)C[C@@H]3c3ccc4c(c3)OCO4)CCSCC2)cc1.
What is the InChIKey of 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide?
The InChIKey is SOSHFZIMOFMMLW-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-26(2)18-6-4-17(5-7-18)25-23(29)24(9-11-32-12-10-24)27-19(14-22(27)28)16-3-8-20-21(13-16)31-15-30-20/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,25,29)/t19-/m1/s1.
What are the key properties of 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide?
4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]-N-[4-(dimethylamino)phenyl]thiane-4-carboxamide is sourced from PubChem (CID 1493716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).