N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide

C17H24N2O2S2 — CID 31550657

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H24N2O2S2/c1-17(2,3)18-14(20)11-19(4)15(21)12-5-7-13(8-6-12)16-22-9-10-23-16/h5-8,16H,9-11H2,1-4H3,(H,18,20)
InChIKeyYLGMYMZJHGBGEX-UHFFFAOYSA-N
MW352.53 g/mol
LogP3.15
Rot. Bonds4

About N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide

N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide (PubChem CID 31550657) has the molecular formula C17H24N2O2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
PubChem CID31550657
Molecular FormulaC17H24N2O2S2
Molecular Weight352.53 g/mol
Exact Mass352.13
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H24N2O2S2/c1-17(2,3)18-14(20)11-19(4)15(21)12-5-7-13(8-6-12)16-22-9-10-23-16/h5-8,16H,9-11H2,1-4H3,(H,18,20)
InChIKeyYLGMYMZJHGBGEX-UHFFFAOYSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-dithiolan-2-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7972240
N-[2-(tert-butylamino)-2-oxoethyl]-N-methylthiophene-3-carboxamide
CID 18170202
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744216
N-[2-(tert-butylamino)-2-oxoethyl]-N,3,5-trimethylbenzamide
CID 18118094
N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
CID 9193663
3-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-N-methylbenzamide
CID 60936833
3-bromo-N-[2-(tert-butylamino)-2-oxoethyl]-4-fluoro-N-methylbenzamide
CID 103706525
4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 87022112
N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 78882701
N-[2-(tert-butylamino)-2-oxoethyl]-3,4,5-trifluoro-N-methylbenzamide
CID 63188877
2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid
CID 119199136
3-amino-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbenzamide;hydrochloride
CID 119691970

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide (CID 31550657) is N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide is CN(CC(=O)NC(C)(C)C)C(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide?
The InChIKey is YLGMYMZJHGBGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S2/c1-17(2,3)18-14(20)11-19(4)15(21)12-5-7-13(8-6-12)16-22-9-10-23-16/h5-8,16H,9-11H2,1-4H3,(H,18,20).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide?
N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide has a molecular weight of 352.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 31550657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).