N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine

C13H26N2O2S — CID 63848761

IUPACN-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H26N2O2S/c1-11(2)14-9-12-3-6-15(7-4-12)13-5-8-18(16,17)10-13/h11-14H,3-10H2,1-2H3
InChIKeyCULSCYHEJQBDBW-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.88
Rot. Bonds4

About N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine

N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine (PubChem CID 63848761) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine
PubChem CID63848761
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H26N2O2S/c1-11(2)14-9-12-3-6-15(7-4-12)13-5-8-18(16,17)10-13/h11-14H,3-10H2,1-2H3
InChIKeyCULSCYHEJQBDBW-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-cyclopentylpiperidin-4-yl)methyl]propan-2-amine
CID 63847367
N-[(1-cycloheptylpiperidin-4-yl)methyl]propan-2-amine
CID 82925346
N-[(1-cyclooctylpyrrolidin-3-yl)methyl]propan-2-amine
CID 55083195
3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid
CID 55049085
1-(1,1-dioxothiolan-3-yl)-N-propylpiperidin-4-amine
CID 43315218
1-(1,1-dioxothiolan-3-yl)-N-methylpyrrolidin-3-amine
CID 43315217
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 54914507
1-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 66569294
1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 80552789
1-(1,1-dioxothiolan-3-yl)-N-ethylpyrrolidin-3-amine
CID 43315216
(3R)-3-morpholin-4-ylthiolane 1,1-dioxide
CID 7072045
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 53369786

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine (CID 63848761) is N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine is CC(C)NCC1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine?
The InChIKey is CULSCYHEJQBDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-11(2)14-9-12-3-6-15(7-4-12)13-5-8-18(16,17)10-13/h11-14H,3-10H2,1-2H3.
What are the key properties of N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine?
N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine has a molecular weight of 274.43 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 63848761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).