N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide

C22H22N4O3S — CID 126471920

IUPACN-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)nc1NCc1cccnc1
InChIInChI=1S/C22H22N4O3S/c27-22(25-18-10-12-30(28,29)15-18)19-8-9-20(17-6-2-1-3-7-17)26-21(19)24-14-16-5-4-11-23-13-16/h1-9,11,13,18H,10,12,14-15H2,(H,24,26)(H,25,27)
InChIKeyUCGZRZIHSCAHGB-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.67
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide (PubChem CID 126471920) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
PubChem CID126471920
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)nc1NCc1cccnc1
InChIInChI=1S/C22H22N4O3S/c27-22(25-18-10-12-30(28,29)15-18)19-8-9-20(17-6-2-1-3-7-17)26-21(19)24-14-16-5-4-11-23-13-16/h1-9,11,13,18H,10,12,14-15H2,(H,24,26)(H,25,27)
InChIKeyUCGZRZIHSCAHGB-UHFFFAOYSA-N
XLogP2.67
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109191320
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023628
N-(1,3-benzodioxol-5-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 126473562
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259247
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42655880
N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259509
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109346488
5-[(1,1-dioxothiolan-3-yl)amino]-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 109283221
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110332099
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide (CID 126471920) is N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)nc1NCc1cccnc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is UCGZRZIHSCAHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-22(25-18-10-12-30(28,29)15-18)19-8-9-20(17-6-2-1-3-7-17)26-21(19)24-14-16-5-4-11-23-13-16/h1-9,11,13,18H,10,12,14-15H2,(H,24,26)(H,25,27).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 126471920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).