3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one

C18H27N3O3S — CID 125168925

IUPAC3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
SMILESCN(CCC(=O)N1CCC(c2ccncc2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-20(17-7-13-25(23,24)14-17)10-6-18(22)21-11-4-16(5-12-21)15-2-8-19-9-3-15/h2-3,8-9,16-17H,4-7,10-14H2,1H3/t17-/m1/s1
InChIKeyVCFMFKONWOYIFY-QGZVFWFLSA-N
MW365.50 g/mol
LogP1.30
Rot. Bonds5

About 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one

3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one (PubChem CID 125168925) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
PubChem CID125168925
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
SMILESCN(CCC(=O)N1CCC(c2ccncc2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-20(17-7-13-25(23,24)14-17)10-6-18(22)21-11-4-16(5-12-21)15-2-8-19-9-3-15/h2-3,8-9,16-17H,4-7,10-14H2,1H3/t17-/m1/s1
InChIKeyVCFMFKONWOYIFY-QGZVFWFLSA-N
XLogP1.30
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 118770079
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 131951934
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
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95201450
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95201449
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-(1,1-dioxothiolan-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113140500
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 136529409
3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 91839545
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one (CID 125168925) is 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one is CN(CCC(=O)N1CCC(c2ccncc2)CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one?
The InChIKey is VCFMFKONWOYIFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-20(17-7-13-25(23,24)14-17)10-6-18(22)21-11-4-16(5-12-21)15-2-8-19-9-3-15/h2-3,8-9,16-17H,4-7,10-14H2,1H3/t17-/m1/s1.
What are the key properties of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one?
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one has a molecular weight of 365.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 125168925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).