(4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

C21H22N4O3 — CID 50851488

IUPAC(4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@@H]2COC(=O)N2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N4O3/c1-24(2)18-9-7-16(8-10-18)12-23-20(26)19-14-28-21(27)25(19)13-17-5-3-15(11-22)4-6-17/h3-10,19H,12-14H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyNRAZJFSIAWUCJF-IBGZPJMESA-N
MW378.43 g/mol
LogP2.26
Rot. Bonds6

About (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 50851488) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID50851488
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@@H]2COC(=O)N2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N4O3/c1-24(2)18-9-7-16(8-10-18)12-23-20(26)19-14-28-21(27)25(19)13-17-5-3-15(11-22)4-6-17/h3-10,19H,12-14H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyNRAZJFSIAWUCJF-IBGZPJMESA-N
XLogP2.26
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(4-cyanophenyl)methyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851423
(4S)-3-[(4-cyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851166
(4S)-3-[(4-cyanophenyl)methyl]-2-oxo-N-(2-pyridin-2-ylethyl)-1,3-oxazolidine-4-carboxamide
CID 50851690
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851251
(4S)-3-[(3-cyanophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851221
(4S)-N-[(3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851281
4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid
CID 50851613
2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid
CID 50851565
(4S)-3-benzyl-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851402
methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
CID 50851178
2-(4-cyanophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 17427764
(4S)-3-[(4-acetamidophenyl)methyl]-N-(2-amino-2-oxoethyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851577

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 50851488) is (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is CN(C)c1ccc(CNC(=O)[C@@H]2COC(=O)N2Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is NRAZJFSIAWUCJF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24(2)18-9-7-16(8-10-18)12-23-20(26)19-14-28-21(27)25(19)13-17-5-3-15(11-22)4-6-17/h3-10,19H,12-14H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 50851488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).