2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone

C20H27N5O3S — CID 110237585

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)CN(C)C3CCS(=O)(=O)C3)CC2)c2cccnc2n1
InChIInChI=1S/C20H27N5O3S/c1-14-22-19(17-4-3-8-21-20(17)23-14)15-5-9-25(10-6-15)18(26)12-24(2)16-7-11-29(27,28)13-16/h3-4,8,15-16H,5-7,9-13H2,1-2H3
InChIKeyXTRBNAQZQFDDCC-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.16
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 110237585) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID110237585
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)CN(C)C3CCS(=O)(=O)C3)CC2)c2cccnc2n1
InChIInChI=1S/C20H27N5O3S/c1-14-22-19(17-4-3-8-21-20(17)23-14)15-5-9-25(10-6-15)18(26)12-24(2)16-7-11-29(27,28)13-16/h3-4,8,15-16H,5-7,9-13H2,1-2H3
InChIKeyXTRBNAQZQFDDCC-UHFFFAOYSA-N
XLogP1.16
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
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
1-[3-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]-2-pyridin-2-ylethanone
CID 110237598
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 125168925
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
CID 125160933
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone
CID 94468019
2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98063658
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 163315452
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone (CID 110237585) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone is Cc1nc(C2CCN(C(=O)CN(C)C3CCS(=O)(=O)C3)CC2)c2cccnc2n1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is XTRBNAQZQFDDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-14-22-19(17-4-3-8-21-20(17)23-14)15-5-9-25(10-6-15)18(26)12-24(2)16-7-11-29(27,28)13-16/h3-4,8,15-16H,5-7,9-13H2,1-2H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 417.54 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110237585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).