3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide

C14H17N3O3S — CID 66482509

IUPAC3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccncc1C#CCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S/c1-17(12-5-8-21(19,20)10-12)14(18)13-4-7-16-9-11(13)3-2-6-15/h4,7,9,12H,5-6,8,10,15H2,1H3
InChIKeyBHWDSZMYYPTPSF-UHFFFAOYSA-N
MW307.38 g/mol
LogP-0.35
Rot. Bonds2

About 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide

3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide (PubChem CID 66482509) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
PubChem CID66482509
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccncc1C#CCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S/c1-17(12-5-8-21(19,20)10-12)14(18)13-4-7-16-9-11(13)3-2-6-15/h4,7,9,12H,5-6,8,10,15H2,1H3
InChIKeyBHWDSZMYYPTPSF-UHFFFAOYSA-N
XLogP-0.35
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide with MolForge

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-cycloheptyl-N-methylpyridine-4-carboxamide
CID 66482895
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-4-carboxamide
CID 66484013
5-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-3-carboxamide
CID 79684421
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(4-methylcyclohexyl)pyridine-4-carboxamide
CID 66483437
3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethylpyridine-4-carboxamide
CID 66472049
3-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N-ethylpyridine-4-carboxamide
CID 107400585
3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 104553614
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380416
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 66481909
3-(3-aminoprop-1-ynyl)-N,N-bis(2-methoxyethyl)pyridine-4-carboxamide
CID 66482126
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 4605115

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide (CID 66482509) is 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide is CN(C(=O)c1ccncc1C#CCN)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
The InChIKey is BHWDSZMYYPTPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-17(12-5-8-21(19,20)10-12)14(18)13-4-7-16-9-11(13)3-2-6-15/h4,7,9,12H,5-6,8,10,15H2,1H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide has a molecular weight of 307.38 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 66482509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).