4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol

C12H24N2O3S — CID 79717139

IUPAC4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol
SMILESCCN(CC1CCNCC1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H24N2O3S/c1-2-14(7-10-3-5-13-6-4-10)11-8-18(16,17)9-12(11)15/h10-13,15H,2-9H2,1H3
InChIKeyKWXLBPLXNHGLLQ-UHFFFAOYSA-N
MW276.40 g/mol
LogP-0.53
Rot. Bonds4

About 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol

4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 79717139) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID79717139
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol
SMILESCCN(CC1CCNCC1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H24N2O3S/c1-2-14(7-10-3-5-13-6-4-10)11-8-18(16,17)9-12(11)15/h10-13,15H,2-9H2,1H3
InChIKeyKWXLBPLXNHGLLQ-UHFFFAOYSA-N
XLogP-0.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 7137545
(3S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 130683656
N-ethyl-2,3-dimethyl-N-(piperidin-4-ylmethyl)cyclohexan-1-amine
CID 79715470
4-[3-(diethylamino)propyl-ethylamino]-1,1-dioxothiolan-3-ol
CID 102995842
4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 107173469
(3S,4S)-4-(dibutylamino)-1,1-dioxothiolan-3-ol
CID 126846726
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 55175969
N-ethyl-N-(piperidin-4-ylmethyl)cyclohex-2-en-1-amine
CID 114620607
N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide
CID 99977195
N-ethyl-N-(piperidin-4-ylmethyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105365605
[ethyl(piperidin-4-yl)amino]methanol
CID 176656456
N-ethyl-N-(pyrrolidin-3-ylmethyl)cyclopropanamine
CID 62372474

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol (CID 79717139) is 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol is CCN(CC1CCNCC1)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is KWXLBPLXNHGLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-2-14(7-10-3-5-13-6-4-10)11-8-18(16,17)9-12(11)15/h10-13,15H,2-9H2,1H3.
What are the key properties of 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol?
4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 276.40 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 79717139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).