N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide

C14H20N2O3S — CID 118780482

IUPACN-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide
SMILESCN(C(=O)CCc1ccncc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H20N2O3S/c1-16(13-6-10-20(18,19)11-7-13)14(17)3-2-12-4-8-15-9-5-12/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3
InChIKeyMNISXXZXKYLPEI-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.05
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide

N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide (PubChem CID 118780482) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide
PubChem CID118780482
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide
SMILESCN(C(=O)CCc1ccncc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H20N2O3S/c1-16(13-6-10-20(18,19)11-7-13)14(17)3-2-12-4-8-15-9-5-12/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3
InChIKeyMNISXXZXKYLPEI-UHFFFAOYSA-N
XLogP1.05
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide
CID 156608956
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113121619
4-methoxy-N-methyl-N-[1-(2-pyridin-4-ylethyl)piperidin-4-yl]butanamide
CID 51102733
N-(4-hydroxycyclohexyl)-N-methyl-3-pyridin-3-ylpropanamide
CID 115277440
N-methyl-N-piperidin-4-yl-2-pyridin-4-ylacetamide
CID 43602089
N,4-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pentanamide
CID 60605546
N,N-diethyl-3-pyridin-4-ylpropanamide
CID 78878654
N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 109025084
2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113163805
5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide
CID 157204339
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110294969

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide (CID 118780482) is N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide is CN(C(=O)CCc1ccncc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide?
The InChIKey is MNISXXZXKYLPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-16(13-6-10-20(18,19)11-7-13)14(17)3-2-12-4-8-15-9-5-12/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide?
N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide has a molecular weight of 296.39 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 118780482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).