(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide

C12H19N3O3S2 — CID 37292231

IUPAC(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nccn1C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S2/c1-9(19-12-13-5-6-14(12)2)11(16)15(3)10-4-7-20(17,18)8-10/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyMZGUWTRXMJUXAJ-ZJUUUORDSA-N
MW317.44 g/mol
LogP0.55
Rot. Bonds4

About (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide (PubChem CID 37292231) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
PubChem CID37292231
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nccn1C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S2/c1-9(19-12-13-5-6-14(12)2)11(16)15(3)10-4-7-20(17,18)8-10/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyMZGUWTRXMJUXAJ-ZJUUUORDSA-N
XLogP0.55
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9379508
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8889335
N-(1,1-dioxothiolan-3-yl)-N,1-dimethylimidazole-2-carboxamide
CID 110467315
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8889951
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8959651
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24571951
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9378221
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
(2R)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27963501

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide (CID 37292231) is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide is C[C@@H](Sc1nccn1C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is MZGUWTRXMJUXAJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-9(19-12-13-5-6-14(12)2)11(16)15(3)10-4-7-20(17,18)8-10/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 317.44 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 37292231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).