4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

C21H31N3O4S — CID 9125157

IUPAC4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H31N3O4S/c1-22-21(26)17-9-7-16(8-10-17)13-23(2)14-20(25)24(18-5-3-4-6-18)19-11-12-29(27,28)15-19/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKeyVGYSWGARNQFUEP-LJQANCHMSA-N
MW421.56 g/mol
LogP1.44
Rot. Bonds7

About 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 9125157) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID9125157
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H31N3O4S/c1-22-21(26)17-9-7-16(8-10-17)13-23(2)14-20(25)24(18-5-3-4-6-18)19-11-12-29(27,28)15-19/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKeyVGYSWGARNQFUEP-LJQANCHMSA-N
XLogP1.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide with MolForge

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Related Compounds

[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125160
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetamide
CID 164638759
2-[benzhydryl(methyl)amino]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42913620
2-[benzyl(cyclobutylmethyl)amino]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 95344129
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825156
4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide
CID 8967890
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
N-[1-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 43061886
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[methyl(3-methylbutan-2-yl)amino]acetamide
CID 75414639
(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 97352022
4-[[[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9123296

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (CID 9125157) is 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is VGYSWGARNQFUEP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-22-21(26)17-9-7-16(8-10-17)13-23(2)14-20(25)24(18-5-3-4-6-18)19-11-12-29(27,28)15-19/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,26)/t19-/m1/s1.
What are the key properties of 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 421.56 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 9125157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).