4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide

C19H28N2O4S — CID 51266160

IUPAC4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O4S/c1-13(18(23)21(5)16-10-11-26(24,25)12-16)20-17(22)14-6-8-15(9-7-14)19(2,3)4/h6-9,13,16H,10-12H2,1-5H3,(H,20,22)
InChIKeyRGHXVLHQJZMHCM-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.75
Rot. Bonds4

About 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 51266160) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide
PubChem CID51266160
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O4S/c1-13(18(23)21(5)16-10-11-26(24,25)12-16)20-17(22)14-6-8-15(9-7-14)19(2,3)4/h6-9,13,16H,10-12H2,1-5H3,(H,20,22)
InChIKeyRGHXVLHQJZMHCM-UHFFFAOYSA-N
XLogP1.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 167811081
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
(2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide
CID 46931046
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 76893547
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 127843888
N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51238302
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078058
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide (CID 51266160) is 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is RGHXVLHQJZMHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-13(18(23)21(5)16-10-11-26(24,25)12-16)20-17(22)14-6-8-15(9-7-14)19(2,3)4/h6-9,13,16H,10-12H2,1-5H3,(H,20,22).
What are the key properties of 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 380.51 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 51266160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).