(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide

C14H22N4O3S — CID 95280512

IUPAC(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide
SMILESC[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC(n2cccn2)C1
InChIInChI=1S/C14H22N4O3S/c1-11(17-8-13(9-17)18-6-3-5-15-18)14(19)16(2)12-4-7-22(20,21)10-12/h3,5-6,11-13H,4,7-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyWDWLJBWTRNTVJH-NEPJUHHUSA-N
MW326.42 g/mol
LogP-0.23
Rot. Bonds4

About (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide (PubChem CID 95280512) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide
PubChem CID95280512
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide
SMILESC[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC(n2cccn2)C1
InChIInChI=1S/C14H22N4O3S/c1-11(17-8-13(9-17)18-6-3-5-15-18)14(19)16(2)12-4-7-22(20,21)10-12/h3,5-6,11-13H,4,7-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyWDWLJBWTRNTVJH-NEPJUHHUSA-N
XLogP-0.23
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250290
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9248477
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]propanamide
CID 95288925
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
3-pyrazol-1-ylthiolane 1,1-dioxide
CID 43531677
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377498
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377512
(2R)-2-(2,3-dihydroindol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9432308
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442785
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
CID 95759572
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 55432686
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 97101210

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide (CID 95280512) is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide is C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC(n2cccn2)C1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide?
The InChIKey is WDWLJBWTRNTVJH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-11(17-8-13(9-17)18-6-3-5-15-18)14(19)16(2)12-4-7-22(20,21)10-12/h3,5-6,11-13H,4,7-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide?
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide has a molecular weight of 326.42 g/mol, XLogP of -0.23, 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-(3-pyrazol-1-ylazetidin-1-yl)propanamide is sourced from PubChem (CID 95280512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).