N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide

C17H26N2O3S — CID 94820526

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C(C)C)cc1
InChIInChI=1S/C17H26N2O3S/c1-13(2)19(15-7-5-14(3)6-8-15)11-17(20)18(4)16-9-10-23(21,22)12-16/h5-8,13,16H,9-12H2,1-4H3/t16-/m1/s1
InChIKeyFRJQJPQFXGUCAM-MRXNPFEDSA-N
MW338.47 g/mol
LogP1.86
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide (PubChem CID 94820526) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide
PubChem CID94820526
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C(C)C)cc1
InChIInChI=1S/C17H26N2O3S/c1-13(2)19(15-7-5-14(3)6-8-15)11-17(20)18(4)16-9-10-23(21,22)12-16/h5-8,13,16H,9-12H2,1-4H3/t16-/m1/s1
InChIKeyFRJQJPQFXGUCAM-MRXNPFEDSA-N
XLogP1.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
2-(N-acetyl-3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113168480
2-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666510
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 51110428
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(N-methylsulfonylanilino)acetamide
CID 113153644
N-(1,1-dioxothiolan-3-yl)-2-[2-hydroxyethyl(propan-2-yl)amino]-N-methylacetamide
CID 60691709
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 46614350
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640117
3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110688958
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867514

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide (CID 94820526) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide is Cc1ccc(N(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C(C)C)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide?
The InChIKey is FRJQJPQFXGUCAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13(2)19(15-7-5-14(3)6-8-15)11-17(20)18(4)16-9-10-23(21,22)12-16/h5-8,13,16H,9-12H2,1-4H3/t16-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide has a molecular weight of 338.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide is sourced from PubChem (CID 94820526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).