3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one

C16H23N3O3S — CID 118770079

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
SMILESCN(CCC(=O)N1CC(c2cccnc2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O3S/c1-18(15-5-8-23(21,22)12-15)7-4-16(20)19-10-14(11-19)13-3-2-6-17-9-13/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3
InChIKeyZMJHWNUNGPDWHE-UHFFFAOYSA-N
MW337.44 g/mol
LogP0.52
Rot. Bonds5

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one

3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one (PubChem CID 118770079) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
PubChem CID118770079
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
SMILESCN(CCC(=O)N1CC(c2cccnc2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O3S/c1-18(15-5-8-23(21,22)12-15)7-4-16(20)19-10-14(11-19)13-3-2-6-17-9-13/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3
InChIKeyZMJHWNUNGPDWHE-UHFFFAOYSA-N
XLogP0.52
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one with MolForge

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Related Compounds

3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 125168925
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 131951934
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 125180022
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120754529
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 97203723
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]propanamide
CID 91833718
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 95740479
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963500

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one (CID 118770079) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one is CN(CCC(=O)N1CC(c2cccnc2)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one?
The InChIKey is ZMJHWNUNGPDWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-18(15-5-8-23(21,22)12-15)7-4-16(20)19-10-14(11-19)13-3-2-6-17-9-13/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one has a molecular weight of 337.44 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 118770079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).