1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide

C14H21N3O3S — CID 43600587

IUPAC1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide
SMILESO=C(NCCCNCc1cccnc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c18-14(13-4-8-21(19,20)11-13)17-7-2-6-16-10-12-3-1-5-15-9-12/h1,3,5,9,13,16H,2,4,6-8,10-11H2,(H,17,18)
InChIKeyVPWQNXOXPKACJU-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.11
Rot. Bonds7

About 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide

1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide (PubChem CID 43600587) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide
PubChem CID43600587
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide
SMILESO=C(NCCCNCc1cccnc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c18-14(13-4-8-21(19,20)11-13)17-7-2-6-16-10-12-3-1-5-15-9-12/h1,3,5,9,13,16H,2,4,6-8,10-11H2,(H,17,18)
InChIKeyVPWQNXOXPKACJU-UHFFFAOYSA-N
XLogP0.11
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 86779908
2,2-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]cyclopropane-1-carboxamide
CID 104872228
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023628
3-cyclopentyl-N-[3-(pyridin-3-ylmethylamino)propyl]propanamide
CID 43600543
1,1-dioxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thiolane-3-carboxamide
CID 55468735
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351
(3R)-1,1-dioxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]thiolane-3-carboxamide
CID 125165412
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
(1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 99585972
N-[3-(pyridin-3-ylmethylamino)propyl]pentanamide
CID 43600569
N-[2-(pyridin-3-ylmethylcarbamoylamino)ethyl]cyclopentanecarboxamide
CID 60612463

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide (CID 43600587) is 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide is O=C(NCCCNCc1cccnc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide?
The InChIKey is VPWQNXOXPKACJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c18-14(13-4-8-21(19,20)11-13)17-7-2-6-16-10-12-3-1-5-15-9-12/h1,3,5,9,13,16H,2,4,6-8,10-11H2,(H,17,18).
What are the key properties of 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide?
1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide is sourced from PubChem (CID 43600587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).