N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide

C12H16N2O4S — CID 47160065

IUPACN-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCOc1ncccc1CNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O4S/c1-18-12-9(3-2-5-13-12)7-14-11(15)10-4-6-19(16,17)8-10/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)
InChIKeyZDLIMEAUAMVGAO-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.14
Rot. Bonds4

About N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide

N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 47160065) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID47160065
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCOc1ncccc1CNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O4S/c1-18-12-9(3-2-5-13-12)7-14-11(15)10-4-6-19(16,17)8-10/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)
InChIKeyZDLIMEAUAMVGAO-UHFFFAOYSA-N
XLogP0.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 38533454
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 54927047
(3S)-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 81124657
1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide
CID 18090481
(3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide
CID 94026506
2-amino-N-[(2-methoxy-3-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 64824935
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
1-(4-fluorobenzoyl)-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 38533214
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 55714786
N-[(2-methoxy-3-pyridinyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30902248
2-(azetidin-3-yl)-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 116675894
N-[(2-methoxy-3-pyridinyl)methyl]-5-oxopiperazine-2-carboxamide
CID 107434749

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide (CID 47160065) is N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide is COc1ncccc1CNC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ZDLIMEAUAMVGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-12-9(3-2-5-13-12)7-14-11(15)10-4-6-19(16,17)8-10/h2-3,5,10H,4,6-8H2,1H3,(H,14,15).
What are the key properties of N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide?
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 284.34 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 47160065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).