(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H26N2O5S — CID 1281529

IUPAC(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N2O5S/c1-23(2)17-9-7-16(8-10-17)13-24(18-11-12-30(26,27)15-18)22(25)21-14-28-19-5-3-4-6-20(19)29-21/h3-10,18,21H,11-15H2,1-2H3/t18-,21+/m1/s1
InChIKeyYCPQPVTUKBLFGX-NQIIRXRSSA-N
MW430.53 g/mol
LogP2.11
Rot. Bonds5

About (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1281529) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1281529
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N2O5S/c1-23(2)17-9-7-16(8-10-17)13-24(18-11-12-30(26,27)15-18)22(25)21-14-28-19-5-3-4-6-20(19)29-21/h3-10,18,21H,11-15H2,1-2H3/t18-,21+/m1/s1
InChIKeyYCPQPVTUKBLFGX-NQIIRXRSSA-N
XLogP2.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40654152
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18818253
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835672
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 35043550
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835680
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 3791230
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
CID 18883799
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40893352
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40893354
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40955562
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 7079618
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41023982

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1281529) is (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)c1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YCPQPVTUKBLFGX-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-23(2)17-9-7-16(8-10-17)13-24(18-11-12-30(26,27)15-18)22(25)21-14-28-19-5-3-4-6-20(19)29-21/h3-10,18,21H,11-15H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1281529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).