2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone

C21H32N4O3S — CID 110215132

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone
SMILESCCc1cc(N2CCCC2)nc(C2CCN(C(=O)CC3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C21H32N4O3S/c1-2-18-14-19(24-8-3-4-9-24)23-21(22-18)17-5-10-25(11-6-17)20(26)13-16-7-12-29(27,28)15-16/h14,16-17H,2-13,15H2,1H3
InChIKeyUWTAONFFBDEBCB-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.17
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone

2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone (PubChem CID 110215132) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone
PubChem CID110215132
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone
SMILESCCc1cc(N2CCCC2)nc(C2CCN(C(=O)CC3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C21H32N4O3S/c1-2-18-14-19(24-8-3-4-9-24)23-21(22-18)17-5-10-25(11-6-17)20(26)13-16-7-12-29(27,28)15-16/h14,16-17H,2-13,15H2,1H3
InChIKeyUWTAONFFBDEBCB-UHFFFAOYSA-N
XLogP2.17
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-cyclopropyl-6-ethylpyrimidin-4-yl)azepane
CID 163347871
1-[4-(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)piperidin-1-yl]-2-piperidin-1-ylethanone
CID 95799250
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
[4-(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95799249
2-(1,1-dioxothiolan-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63250693
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone
CID 136568042
2-(1,1-dioxothiolan-3-yl)-1-[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
CID 110217768
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid
CID 62315845
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837
3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154829187

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone (CID 110215132) is 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone is CCc1cc(N2CCCC2)nc(C2CCN(C(=O)CC3CCS(=O)(=O)C3)CC2)n1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone?
The InChIKey is UWTAONFFBDEBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-2-18-14-19(24-8-3-4-9-24)23-21(22-18)17-5-10-25(11-6-17)20(26)13-16-7-12-29(27,28)15-16/h14,16-17H,2-13,15H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone has a molecular weight of 420.58 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[4-(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110215132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).