N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide

C18H24N4O4S — CID 155919259

IUPACN-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide
SMILESCC(C)c1nccn1[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCn1ccccc1=O
InChIInChI=1S/C18H24N4O4S/c1-13(2)18-19-7-10-22(18)15-12-27(25,26)11-14(15)20-16(23)6-9-21-8-4-3-5-17(21)24/h3-5,7-8,10,13-15H,6,9,11-12H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyXKXHBFLHHKILGT-HUUCEWRRSA-N
MW392.48 g/mol
LogP0.71
Rot. Bonds6

About N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide

N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide (PubChem CID 155919259) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide.

Molecular Properties

Compound NameN-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide
PubChem CID155919259
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide
SMILESCC(C)c1nccn1[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCn1ccccc1=O
InChIInChI=1S/C18H24N4O4S/c1-13(2)18-19-7-10-22(18)15-12-27(25,26)11-14(15)20-16(23)6-9-21-8-4-3-5-17(21)24/h3-5,7-8,10,13-15H,6,9,11-12H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyXKXHBFLHHKILGT-HUUCEWRRSA-N
XLogP0.71
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide?
The IUPAC name of N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide (CID 155919259) is N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide.
What is the SMILES notation for N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide?
The canonical SMILES for N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide is CC(C)c1nccn1[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCn1ccccc1=O.
What is the InChIKey of N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide?
The InChIKey is XKXHBFLHHKILGT-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-13(2)18-19-7-10-22(18)15-12-27(25,26)11-14(15)20-16(23)6-9-21-8-4-3-5-17(21)24/h3-5,7-8,10,13-15H,6,9,11-12H2,1-2H3,(H,20,23)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide?
N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide has a molecular weight of 392.48 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1,1-dioxo-4-(2-propan-2-ylimidazol-1-yl)thiolan-3-yl]-3-(2-oxo-1-pyridinyl)propanamide is sourced from PubChem (CID 155919259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).