6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide

C19H27N3O3S — CID 109152718

IUPAC6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1ccc(NCCC2=CCCCC2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O3S/c1-22(17-10-12-26(24,25)14-17)19(23)16-7-8-18(21-13-16)20-11-9-15-5-3-2-4-6-15/h5,7-8,13,17H,2-4,6,9-12,14H2,1H3,(H,20,21)
InChIKeyUFNLSAYMGDWYSU-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.64
Rot. Bonds6

About 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide

6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide (PubChem CID 109152718) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
PubChem CID109152718
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1ccc(NCCC2=CCCCC2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O3S/c1-22(17-10-12-26(24,25)14-17)19(23)16-7-8-18(21-13-16)20-11-9-15-5-3-2-4-6-15/h5,7-8,13,17H,2-4,6,9-12,14H2,1H3,(H,20,21)
InChIKeyUFNLSAYMGDWYSU-UHFFFAOYSA-N
XLogP2.64
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(cyclopenten-1-yl)ethylamino]-N,N-dimethylpyridine-3-carboxamide
CID 103844277
6-[2-(cyclohexen-1-yl)ethylamino]-N,N-diethylpyridine-3-carboxamide
CID 109152727
6-[2-(cyclohexen-1-yl)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109152689
6-[2-(cyclohexen-1-yl)ethylamino]-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 109152716
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109152684
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157844
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112942972
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109152709
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(2,4,6-trimethylanilino)pyridine-3-carboxamide
CID 109159498
N-(1,1-dioxothiolan-3-yl)-6-(4-ethoxyanilino)-N-methylpyridine-3-carboxamide
CID 109159513
6-[2-(cyclohexen-1-yl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109152703
N-(1,1-dioxothiolan-3-yl)-6-(2-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109159499

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide (CID 109152718) is 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide is CN(C(=O)c1ccc(NCCC2=CCCCC2)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The InChIKey is UFNLSAYMGDWYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-22(17-10-12-26(24,25)14-17)19(23)16-7-8-18(21-13-16)20-11-9-15-5-3-2-4-6-15/h5,7-8,13,17H,2-4,6,9-12,14H2,1H3,(H,20,21).
What are the key properties of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 109152718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).