N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide

C13H24N2O3S — CID 114699924

IUPACN-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide
SMILESCC1CNCCC1CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H24N2O3S/c1-10-8-14-6-5-11(10)9-15-13(16)12-4-2-3-7-19(12,17)18/h10-12,14H,2-9H2,1H3,(H,15,16)
InChIKeySKYHACXYSNNKBN-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.32
Rot. Bonds3

About N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide

N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 114699924) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide
PubChem CID114699924
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC NameN-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide
SMILESCC1CNCCC1CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H24N2O3S/c1-10-8-14-6-5-11(10)9-15-13(16)12-4-2-3-7-19(12,17)18/h10-12,14H,2-9H2,1H3,(H,15,16)
InChIKeySKYHACXYSNNKBN-UHFFFAOYSA-N
XLogP0.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R,4S)-3-methylpiperidin-4-yl]methyl]acetamide
CID 129381532
N-[(2-aminocyclopentyl)methyl]-1,1-dioxothiane-2-carboxamide
CID 104522509
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 104520487
1-cyclooctyl-3-[(3-methylpiperidin-4-yl)methyl]urea
CID 166259351
5-methyl-N-[(3-methylpiperidin-4-yl)methyl]oxolane-2-carboxamide
CID 114699971
3,3-difluoro-N-[(3-methylpiperidin-4-yl)methyl]cyclopentane-1-carboxamide
CID 114226274
propan-2-yl N-[(3-methylpiperidin-4-yl)methyl]carbamate
CID 114700132
1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
CID 104517894
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-[(2-methylcyclopropyl)methyl]pyrrolidine-3-carboxamide
CID 115738405
1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
CID 104517900
1-[(3-methylpiperidin-4-yl)methyl]-3-(oxolan-3-yl)urea
CID 114700112

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide (CID 114699924) is N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide is CC1CNCCC1CNC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is SKYHACXYSNNKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10-8-14-6-5-11(10)9-15-13(16)12-4-2-3-7-19(12,17)18/h10-12,14H,2-9H2,1H3,(H,15,16).
What are the key properties of N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide?
N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 288.41 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 114699924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).