N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide

C13H19N3O3S — CID 109023628

IUPACN-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
SMILESO=C(CCNCc1cccnc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c17-13(16-12-4-7-20(18,19)10-12)3-6-15-9-11-2-1-5-14-8-11/h1-2,5,8,12,15H,3-4,6-7,9-10H2,(H,16,17)
InChIKeyUDKRUJMFSUEEDZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.14
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide

N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide (PubChem CID 109023628) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
PubChem CID109023628
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
SMILESO=C(CCNCc1cccnc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c17-13(16-12-4-7-20(18,19)10-12)3-6-15-9-11-2-1-5-14-8-11/h1-2,5,8,12,15H,3-4,6-7,9-10H2,(H,16,17)
InChIKeyUDKRUJMFSUEEDZ-UHFFFAOYSA-N
XLogP-0.14
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.14
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

N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109023938
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
N-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109191320
1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide
CID 43600587
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42655880
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 126471920
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]furan-2-carboxamide
CID 51981184
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-pyridin-3-ylpropanamide
CID 91773911

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide (CID 109023628) is N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide is O=C(CCNCc1cccnc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide?
The InChIKey is UDKRUJMFSUEEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-13(16-12-4-7-20(18,19)10-12)3-6-15-9-11-2-1-5-14-8-11/h1-2,5,8,12,15H,3-4,6-7,9-10H2,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide?
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide has a molecular weight of 297.38 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide is sourced from PubChem (CID 109023628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).