2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide

C13H19N3O5S — CID 94016788

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O5S/c1-14-13(18)15-12(17)8-16(7-11-3-2-5-21-11)10-4-6-22(19,20)9-10/h2-3,5,10H,4,6-9H2,1H3,(H2,14,15,17,18)/t10-/m0/s1
InChIKeyMCPGYGZUQZBVAC-JTQLQIEISA-N
MW329.38 g/mol
LogP-0.28
Rot. Bonds5

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide

2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide (PubChem CID 94016788) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide
PubChem CID94016788
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O5S/c1-14-13(18)15-12(17)8-16(7-11-3-2-5-21-11)10-4-6-22(19,20)9-10/h2-3,5,10H,4,6-9H2,1H3,(H2,14,15,17,18)/t10-/m0/s1
InChIKeyMCPGYGZUQZBVAC-JTQLQIEISA-N
XLogP-0.28
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]acetamide
CID 38370943
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 18142864
2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 25479249
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(2-phenylpropyl)acetamide
CID 18142870
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide
CID 42921555
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)formamide
CID 99976891
2-[cyclopropyl(furan-2-ylmethyl)amino]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 34218671
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765204
4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile
CID 42919726
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide (CID 94016788) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide?
The InChIKey is MCPGYGZUQZBVAC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-14-13(18)15-12(17)8-16(7-11-3-2-5-21-11)10-4-6-22(19,20)9-10/h2-3,5,10H,4,6-9H2,1H3,(H2,14,15,17,18)/t10-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide?
2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide has a molecular weight of 329.38 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 94016788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).